ChemConnector Blog

Antony John Williams, PhD, FRSC

Blog: http://www.chemconnector.com
LinkedIn profile: http://www.linkedin.com/in/antonywilliams
Mendeley profile: http://www.mendeley.com/profiles/antony-williams/
SlideShare profile: http://www.slideshare.net/AntonyWilliams
Wikipedia profile: http://en.wikipedia.org/wiki/Antony_John_Williams
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SUMMARY: SENIOR EXECUTIVE, SCIENTIST AND ONLINE CHEMISTRY EVANGELIST

• Experienced in senior leadership and management
• Expert at bridging science and business
• Evangelist for “Open Access Chemistry”
• Prolific author

 

EXPERIENCE: Royal Society of Chemistry
Vice-President of Strategic Development
The Royal Society of Chemistry is one of the world’s pre-eminent scientific societies and acquired the ChemSpider platform to provide access to chemistry data to the public. At the RSC my role include hosting ChemSpider, providing strategic direction in regards to the implementation of Cheminformatics tools and supporting the development of semantic markup technologies

ChemZoo 2007 –2009
Pre-revenue, 6-person volunteer staff, based in Raleigh, North Carolina.
President of ChemZoo (www.chemspider.com)
ChemZoo was the original host of ChemSpider. ChemSpider is an Open Access website established with the intention of creating a structure centric community for chemists. The website delivers access to almost 25 million unique chemical structures.

Advanced Chemistry Development (ACD/Labs) 1997 – 2007
$10-20M, 150-person scientific software company, based in Toronto, Ontario, Canada.
Ten years as the leader of the management and leadership team reporting directly to the president and shareholders. During this period the software product suite was expanded from 6 applications to over 50 individual modules. Gross revenues were increased by over a factor of 10.

VP of Scientific Development and Chief Science Officer (2004-2007)
Primary leadership role in company for setting vision and defining execution strategies. Management of the individual line managers for sales, marketing, product management, customer services and fulfillment. Direct management of three product lines. Primary responsibility for identifying strategic collaborations.

VP of Scientific Development and Marketing (2001-2004), Business Development and Marketing Manager (2000), Senior Product Manager (1997-2000)
Responsibilities included: Establishing vision and managing the product management and design and implementation team for chemistry-based software products including spectroscopy processing and management (NMR, MS, IR, UV-Vis), structure drawing, physicochemical property prediction and nomenclature generation. Project lead for a web-based sample management Laboratory Information Management System (LIMS). Technical consultant to sales staff and customers for all ACD/Labs software; Worldwide on-site consultant for software; Responsible for establishing and maintaining collaborative partnerships and relationships. Managed second line managers in marketing communication and technical support staff.

Eastman Kodak Company 1992-97
Billion dollar company, managing team of 10 staff, based in Rochester, New York
Management of 7 professional NMR spectroscopists and 2 technicians. Management of multiple laboratory facilities ($3.2M budget) including operation and support of nine NMR spectrometers Co-designer of a web-based LIMS system for managing research samples and data within the Analytical Technology Division of Eastman Kodak. Support of Kodak spectroscopy needs including research, scale-up and manufacturing support. Established worldwide NMR team including cross divisional and geographical boundaries (including Europe). Developed, maintained and documented a collaborative partnership with Varian NMR Instruments for a period of five years (delivered over $1.2 million cost savings to Kodak during this time). Present teaching courses in NMR spectroscopy to Kodak research staff. Provide an environment appropriate to teamwork and development of group dynamics. Publication of research in peer-reviewed journals and internal to Kodak. Perform and guide research to maintain state-of-the-art NMR capabilities across Kodak worldwide. Adjunct faculty member at University of Buffalo, Medicinal Chemistry department.

NMR Facility Director, University of Ottawa, Canada  1990-92
Postdoctoral fellow, National Research Council, Ottawa, Canada
Studies: Applications of Single Crystal Electron Paramagnetic Resonance  1988-90
AWARDS
• Fellow of the Royal Society of Chemistry
• Morris Ranger Undergraduate scholarship (1983)
• University of London Bourne Medal for best Chemistry Thesis (1988)
• Shell Research Award Grant (fully funded PhD)
EDUCATION 1982-88

PhD, Department of Chemistry, University of London, United Kingdom 1988
Thesis: Applications of High Pressure NMR to the Studies of Alkyl Chains
BSc Hons I Chemistry, Department of Chemistry, Liverpool University, United Kingdom, 1985
Thesis: NMR Studies of Electron Exchange in Vitamin E Related Systems

ARTICLES: Book author, Patented, Peer Reviewed Publications, Public Speaker

• 2 patents granted
• Book author: Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification; Collaborative Computational Technologies for Biomedical Research

• >120 publications and book chapters
• >100 Lecture presentations at conferences
• >50 poster presentations at conferences

PERSONAL • Married, two children
• President, Chemistry Zoo corporation and ChemConnector corporation
• Memberships: RSC, ACS, ISSX, IUPAC
• Interests: Exercise (running, weight training), Avid reader, Writing, Theatre
Antony Williams Scientific Publications (up to April 13th 2011)

ARTICLES

1989

1. F.L. Lee, K.F. Preston, A.J. Williams, L.H. Sutcliffe, A.J. Banister, S.T. Wait, A single-crystal electron paramagnetic resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl radical   Magn. Reson. Chem. 27, 1161-1165 (1989). Link

1990

2. D.G. Gillies, S.J. Matthews, L.H. Sutcliffe and A.J. Williams, The Evaluation of Two Correlation Times for Methyl Groups from Carbon-13 Spin-lattice Relaxation Times and nOe Data  J. Magn. Reson., 86, 371 (1990) Link

3. P.J. Bratt, D.G. Gillies, L.H. Sutcliffe and A.J. Williams, NMR Relaxation Studies of Internal Motions – A Comparison between Micelles and Related Systems, J. Phys. Chem., 94(7), 2727 (1990) Link

4. R.C. Hynes, J.R. Morton, J.A. Hriljac, Y. LePage, K.F. Preston, A.J. Williams, F. Evans, M.C. Grossel and L.H. Sutcliffe,  Isolated Free Radical Pairs in Rb+TCNQ- 18-crown-6 Single Crystals, J.Chem. Soc.,Chem. Commun., 5, 439 (1990) Link

5. P.J. Krusic, J.R. Morton, K.F. Preston, A.J. Williams and F. Lee, EPR Spectrum of the Fe2(CO)8- Radical Trapped in Single Crystals of PPN+HFe2(CO)8- , Organometallics 9, 697 (1990). Link

6. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, Single-crystal EPR Study of Radical Pairs in [Fe(mesitylene)22+] {C3[C(CN)2]3-}2, J. Chem. Phys. 93(4), 2222, 1990 Link

7. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, EPR Studies of Radical Pairs [M(CO)5]2 (M = Cr, Mo, W) Trapped in Single Crystals of PPN+ HM(CO)5-, Organometallics, 9, 2298 (1990) Link

8. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, Electron paramagnetic resonance study of the tetracarbonyl(trimethylphosphite)tungstate(1-) radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}], Journal of the Chemical Society, Dalton Transactions:  Inorganic Chemistry (1972-1999)  12, 3655-61(1990) Link

1991

9. R. Hynes, K.F. Preston, J.J. Springs, J. Tse and A.J. Williams, EPR Studies of M(CO)5-  Radicals (M = Cr, Mo, W) Trapped in Single Crystals of PPh4+ HM(CO)5- , J. Chem. Soc. Faraday Trans., 87(19), 3121 (1991) Link

10. R.C. Hynes, J.R. Morton, K.F. Preston, A.J. Williams, F. Evans, M.C. Grossel, L.H. Sutcliffe, and S.C. Weston, An EPR Study of Isolated Free Radical Pairs in M+ 18-Crown-6 TCNQ-  salts (TCNQ:7,7,8,8-tetracyanoquinodimethane; M=K, Rb), J. Chem. Soc. Faraday Trans., 87(14), 2229 (1991) Link

11. L.M. Bull, D.G. Gillies, S.J. Matthews, L.H. Sutcliffe, and A.J. Williams, Carbon-13 NMR Relaxation Study of the Overall and Internal Motions in Compounds Containing n-Octyl Chains, Magn. Reson. Chem., 29, 273 (1991) Link

12. K.F. Preston, J.J. Springs, and A.J. Williams, The EPR Spectrum of (C5Me5)MoCl2(PMe3) in Solution and Trapped in Single Crystals of (C5Me5)MoCl(PMe3)(N2), Inorg. Chem., 30, 113 (1991) Link

13. J.H. MacNeil, A.C. Chiverton, S. Fortier, M.C. Baird, R.C. Hynes, A.J. Williams, K.F. Preston and T. Ziegler, An X-ray Crystallographic and Single-Crystal EPR Investigation of the Cationic, Iron-Centred Radical Tricarbonylbis(triphenylphosphine)iron(I). A Theoretical Examination of the Structural Preferences of Five-Coordinated Seventeen-Electron Complexes, J. Am. Chem. Soc., 113, 9834 (1991) Link

14. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, EPR studies of chromium tungsten carbonyl sulfur dimer, S[M(CO)5]2-, radicals (M = chromium, tungsten) trapped in single crystals of bis(triphenylphosphino)imium salt, PPN+HS[M(CO)5]2-, Organometallics, 10,  180-5 (1991) Link

15. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, X-Ray Crystallographic, Single-Crystal EPR, and Theoretical Study of Metal-Centred Radicals of the Type {C5R5Cr(CO)2L} (R=H,Me; L=CO, Tertiary Phosphine), J. Am. Chem. Soc., 113, 542 (1991)

16. R. Hynes, K.F. Preston, J.J. Springs, and A.J. Williams, EPR Spectra in gamma-irradiated PPN+ HFeW(CO)9- Crystals, Magn. Reson. Chem., 29, 476 (1991) Link

17. R. Roy, F.D. Tropper and A.J. Williams, 1H and 13C Chemical Shift Assignments of Para-Substituted O-aryl b-D-N-acetyl glucopyranosides, Magn. Reson. Chem., 29, 852 (1991) Link

18. R. Duchateau, A.J. Williams, S. Gambarotta and M.Y.Chiang, Carbon-Carbon Double-Bond Formation in the Intermolecular Acetonitrile Reductive Coupling Promoted by a Mononuclear Titanium (II) Compound. Preparation and Characterization of Two Titanium (IV) Imido Derivatives, Inorg. Chem. 30, 4863 (1991) Link

1992

19. J. Milne and A.J. Williams, Exchange Processes in Diselenium and Selenium-sulphur Dihalides, Se2X2, SeSX2 (X = Br, Cl). A 77Se 2D-EXSY Study, Inorg. Chem., 31, 4534 (1992) Link

20. L.A. Denys, A.J. Williams and G. Sachs, 2D Hetero- and Homonuclear NMR Study of a K+ Competitive Fluorescent Inhibitor of the H,K-ATPase, Bull. Magn. Reson., 15, 89 (1992)

21. J-C. Bradley, T. Durst, and A. J. Williams, Thermolysis of 2-Benzylidenebenzocyclobutenols, J. Org. Chem., 57, 6575 (1992) Link

1993

22. R. Roy, F.D. Tropper, A.J. Williams and J.R. Brisson, Global and Internal Molecular Dynamics of Poly(acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranosides) Glycopolymers from 13C NMR Relaxation Studies, Can. J. Chem., 71, 12 (1993) Link

1994

23. A.J. Williams and J.-C. Bradley, Analysis of the C13 and H1 Spectra of Mixtures of Benzylidene Derivatives, Magn. Reson. Chem. 32, 496 (1994) Link

24. B. Antalek, S.Song, L. Oppeheimer, A.J. Williams, E. Garcia and J. Texter, Cosurfactant-Induced Electron Transfer in Highly Resistive Microemulsions, Langmuir, 9, 2782 (1994) Link

25. D.D. Miller, W. Lenhart, B. Antalek, A.J. Williams and M.J. Hewitt, The Use of NMR to Study Sodium Dodecyl Sulfate-Gelatin Interactions, Langmuir, 10, 68 (1994) Link

26. B. Antalek, A.J. Williams, E. Garcia and J. Texter, NMR Analysis of Interfacial Structure Transitions Accompanying Electron Transfer Threshold Transitions in Reverse Microemulsions, Langmuir, 10, 4459, (1994) Link

1995

27. R. Hynes, P.J. Krusic, K.F. Preston, J.J. Springs, A.J. Williams and J.S. Miller, Single Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6 Tetracyano-p-benzoquinone. Evidence for an Interdimer Triplet Exciton, JACS, 117, 2547 (1995) Link

28. M.R. Detty, D. Young and A.J. Williams, A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyrilium Trimethine Dyes, J. Org. Chem. 60, 6631 (1995) Link

29. R. Roy, F. Tropper and A.J. Williams, Substituent-induced chemical shifts of aromatic carbon centers in a series of non-acetylated and peracetylated para-substituted aryl 2-N-acetamido-2-deoxy-b-D-glucopyranosides, Magnetic Resonance in Chemistry  33, 981 (1995) Link

30. M.R. Detty, M.J. Hewitt, A.J. Williams and M. McMillan, H-1 NMR Exchange Reactions in Te(IV) Derivatives with Cleavage of Te-N Bonds, Organometallics 14, 5258 (1995) Link

1996

31. R.Lok, R. Leone and A.J. Williams, Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations, Journal of Organic Chemistry 61(10), 3289 (1996) Link

32. B. Antalek, A.J. Williams and J. Texter, Self-diffusion near the percolation threshold in reverse microemulsions, Phys Rev. E. 54 (6), 5913 (1996) Link

1997

33. B. Antalek, A.J. Williams, J. Texter, J. Feldman, G. Yuri and N. Garti, Microstructure Analysis at the Percolation Threshold in Reverse Microemulsions, Colloids and Surfaces A: Physicochemical and Engineering Aspects 128, 1 (1997) Link

34. B. Antalek, A.J. Williams and J. Texter, Observation  of a Reverse Micelle to Sponge Phase Transition, J. Chem. Phys. 106, 7869-7872 (1997) Link

35. D.E. Brown, A.J. Williams and D. McLaughlin, WIMS – A Web-based Information Management System, Trends in Analytical Chemistry, 16, 370 (1997) Link

1998

36. A.J. Williams, Combining Sample, Structural, and Spectral Information in an Information Management System, Sci. Comput. Auto. 15, 60 (1998).

37. M. Foster, E. Kolovanov, S. Mabury, A. Marsella and A.J. Williams, Log P, partition coefficients of selected benzoylphenylurea insecticides, EnviroAnalysis 731 (1998)

1999

38. A.J. Williams and A. Yerin, The Need for Systematic Naming Software Tools for Exchange of Chemical Information, Molecules, 9, 255 (1999) Link

2000

39. M.E. Elyashberg, K.A. Blinov and A.J. Williams, Computer-aided Molecular Structure Elucidation on the Basis of 1D and 2D NMR Spectra, Applied Magnetic Resonance, (May 2000)

40. A.J. Williams, Recent Advances in NMR Prediction and Automated Structure Elucidation Software, Current Opinion in Drug Discovery & Development  3, 298 (2000)

41. A.J. Williams and S.G. Golotvin, Improved baseline correction and modeling of FT NMR spectra, J. Magn. Reson, 146, 122 (2000) Link

2001

42. K.A. Blinov, M.E. Elyashberg, S.G. Molodtsov, A.J. Williams and E.R. Martirosian, An Expert System for Automated Structure Elucidation Utilizing 1H-1H, 13C-1H, and 15N-1H 2D NMR correlations, Fresenius J. Anal. Chem., 369, 709 (2001) Link

43. A.J. Williams, V. Lashin and M. Lee, An integrated desktop mass spectrometry processing and molecular structure management system, Spectroscopy 16, 38 (2001) Link

2002

44. G.E. Martin, C.E. Hadden, D.J. Russell, B.D. Kaluzny, J.E. Guido, W.K. Duholke, B.A. Stiemsma, T.J. Thamann, R.C. Crouch, K.A. Blinov, M.E. Elyashberg, E.R. Martirosian, S.G. Molodtsov, A.J. Williams, P.L. Schiff, Jr., Identification of Degradants of a Complex Alkaloid Using NMR Cryoprobe Technology and ACD/Structure Elucidator, J. Heterocyclic Chem. 39, 1241 (2002) Link

45. M.E. Elyashberg, K.A. Blinov, A.J. Williams, E.R. Martirosian, S.G. Molodtsov, Application of a New Expert System for the Structure Elucidation of Natural Products from the 1D and 2D NMR Data, J. Nat. Prod., 65, 693 (2002) Link

46. S. Golotvin and A.J. Williams, A new approach to automated first-order multiplet analysis. Magn Reson Chem. 40, 331 (2002) Link

47. D. G. Gillies, L. H. Sutcliffe and A. J. Williams, Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous potassium hexacyanocobaltate (III) Magn Reson Chem. 40, 57 (2002) Link

48. A. J. Williams. Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science, Current Topics in Medicinal Chemistry, 2, 99 (2002) Link

2003

49. K. A. Blinov, D. Carlson, M. E. Elyashberg, G. E. Martin, E. R. Martirosian, S. Molodtsov, and A. J. Williams, Computer-Assisted Structure Elucidation of Natural Products with Limited 2D NMR Data: Applications of the StrucEluc System, Magn. Reson. Chem., 41, 359-372 (2003). Link

50. G. E. Martin, D. J. Russell, K. A. Blinov, M. E. Elyashberg and A. J. Williams, Applications and Advances in Cryogenic NMR Probes & Computer-Assisted Structure Elucidation. Ann. Magn. Reson., 2, 1-31 (2003)

51. A.J. Williams. Recent Advances in NMR Prediction and Automated Structure Elucidation Software. Current Opinion in Drug Discovery & Development, 3, 298 (2003)

52. K. Blinov, M. Elyashberg, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, M. H. M. Sharaf, P. L. Schiff, Jr., R. C. Crouch, G. E. Martin, C. E. Hadden, and J. E. Guido, Quindolinocryptotackieine: The Elucidation of a Novel Indoloquinoline Alkaloid Structure through the Use of Computer-Assisted Structure Elucidation and 2D-NMR, Magn. Reson. Chem., 41, 577-584 (2003). Link

53. M. E. Elyashberg, K. A. Blinov, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, and G. E. Martin, Automated Structure Elucidation – The Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System, J. Heterocyclic Chem., 40, 1017-1029 (2003). Link

2004

54. M. E. Elyashberg, K. A. Blinov, A. J. Williams, S. G. Molodtsov, G. E. Martin, and E. R. Martirosian, Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments, J. Chem. Inf. Comput. Sci. 44, 771-792 (2004). Link

55. A. J. Simpson, B. Lefebvre, A. Moser, A.J. Williams, N. Larin, M. Kvasha, W. L. Kingery and B. Kelleher. Identifying residues in natural organic matter through spectral prediction & 2D NMR datasets. Magn. Reson. Chem. 42, 14 (2004) Link

56. S. G. Molodtsov, M. E. Elyashberg, K. A. Blinov, A. J. Williams, E. E. Martirosian, G. E. Martin, and B. Lefebvre. Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data. J. Chem. Inf. Comp. Sci., 44, 1737-1751 (2004) Link

57. G. J. Sharman, I. C. Jones, M. P. Parnell, M. C. Willis, M. F. Mahon, D. V. Carlson, A. J. Williams, M. E. Elyashberg, K. A. Blinov, S. G. Molodtsov. Automated structure elucidation of two products in a reaction of an alpha,beta-unsaturated pyruvate. Magn. Reson. Chem. 42, 567 (2004) Link

58. J. Meiler, B. Lefebvre, A.J Williams and M. Hachey. Using neural networks for 13C NMR chemical shift prediction-comparison with traditional methods.   J. Magn. Reson. 171, 1 (2004) Link

2005

59. Y. D. Smurnyy, M. E. Elyashberg, K. A. Blinov,  B. A. Lefebvre, G. E. Martin, and A. J. Williams, Computer-Aided Determination of Relative Stereochemistry and 3D Models of Complex Organic Molecules from 2D NMR Spectra, Tetrahedron, 61, 9980-9989 (2005). Link

60. K. A. Blinov, N. I. Larin, M. P. Kvasha, A. Moser, A. J. Williams, and G. E. Martin, Analysis and Elimination of Artifacts in Indirect Covariance NMR Spectra via Unsymmetrical Processing, Magn. Reson. Chem., 43, 999 (2005). Link

2006

61. K. A. Blinov, N. I. Larin, A. J. Williams, K. A. Mills, and G. E. Martin, Unsymmetrical Covariance Processing of COSY or TOCSY and HSQC NMR Data to Obtain the Equivalent of HSQC-COSY and HSQC-TOCSY Spectra,  J. Heterocyclic Chem., 43, 145-147 (2006). Link

62. S. S. Golotvin, E. Vodopianov, B. A. Lefebvre, A. J. Williams, and T. D. Spitzer. Automated structure verification based on 1H NMR prediction. Magn. Reson. Chem., 44, 524 (2006) Link

63. K. A. Blinov, N. I. Larin, A. J. Williams, M. Zell, and G. E. Martin, Long-Range Carbon-Carbon Connectivity via Unsymmetrical Indirect Covariance Processing of HSQC and HMBC NMR Data, Magn. Reson. Chem., 44, 143-147 (2006). Link

64. A.J. Simpson, B. Lam, M.L. Diamond, D.J. Donaldson, B. Lefebvre, A. Moser, A.J. Williams, N. Larin and M. Kvasha. Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy.  Chemosphere, 63, 142 (2006) Link

65. M. E. Elyashberg, K. A. Blinov, A. J. Williams, S. G. Molodtsov, and G. E. Martin, Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete? J. Chem. Inf. Model. 46, 1643-1656 (2006). Link

66. A. J. Simpson, W. L. Kingery, B. Lefebvre, A. Moser, A.J. Williams, M. Kvasha and B.P. Kelleher. The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes. Langmuir 22, 4498 (2006) Link

67. G. M. Rishton, K. LaBonte, A. J. Williams, K. Kassam and E. Kolovanov.  Computational approaches to the prediction of blood-brain barrier permeability: a comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer’s disease Current Opinion in Drug Discovery & Development, 9, 303 (2006) Link

2007

68. K. A. Blinov, A. J. Williams, B. D. Hilton, P. A. Irish, and G. E. Martin, The Use of Unsymmetrical Indirect Covariance NMR Methods to Obtain the Equivalent of HSQC-NOESY Data, Magn. Reson. Chem., 45, 544-546 (2007) Link

69. M. E. Elyashberg, K. A. Blinov, S. G. Molodtsov, A. J. Williams, and G. E. Martin, Fuzzy Structure Generation: An Efficient New Tool for Computer-Aided Structure Elucidation (CASE), J. Chem. Inf. Model., 47, 1053-1066 (2007). 10.1021/ci600528g Link

70. G. E. Martin, P. A. Irish, B. D. Hilton, K. A. Blinov, and A. J. Williams, Utilizing Unsymmetrical Indirect Covariance Processing to Define 15N-13C Connectivity Networks, Magn. Reson. Chem., 45, 624-627 (2007). Link

71. G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, Application of Unsymmetrical Indirect Covariance NMR Methods to the Computation of 13C-15N HSQC-IMPEACH and 13C-15N HMBC-IMPEACH Correlation Spectra of the Alkaloid Vincamine, Magn. Reson. Chem., 45, 883-888 (2007). Link

72. G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, 13C-15N Connectivity Networks via Unsymmetrical Indirect Covariance Processing of 1H-13C HSQC and 1H-15N IMPEACH Spectra, J. Heterocyclic Chem., 44, 1219-1222 (2007). Link

73. G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, Using Unsymmetrical Indirect Covariance Processing to Calculate GHSQC-COSY Spectra, J. Nat. Prod., 70, 1393-1396 (2007). 10.1021/np070221j Link

74. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, 13C-15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine, J. Nat. Prod., 2007, 70, 1966-1970  10.1021/np070361t Link

75. S. S. Golotvin, E. Vodopianov, R. Pol, B. A. Lefebvre, A. J. Williams, R. D. Rutkowske and T. D. Spitzer,  Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem.  2007, 45, 803–813 Link

76. M. E. Elyashberg, A. J. Williams, and G. E. Martin. Computer-Assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation. Review article. Progress in NMR Spectroscopy (2007) Link

77. B. Lam, A. Baer, M. Alaee, B. Lefebvre, A. Moser, A. J. Williams, and A. J. Simpson. Major Structural Components in Freshwater Dissolved Organic Matter, Environ. Sci. Technol., 41 (24), 8240–8247 (2007) Link

78. K. A. Blinov, C. Steinbeck, M. E. Elyashberg, and A. J. Williams, The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source, J. Chem. Inf. Model., 48 (3), 550 -555, 2008. Link

2008

79. Y. D. Smurnyy, K. A. Blinov, T. S. Churanova, M. E. Elyashberg, and A. J. Williams. Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches, J. Chem. Inf. Model.  48, 128-134, (2008) Link

80. A.J. Williams, A perspective of Publicly Accessible/Open Access Chemistry Databases, Drug Discovery Today, 13(11/12), 502-506, (2008) Link

81. A.J. Williams, Internet-based tools for communication and collaboration in chemistry, Drug Discovery Today, 13(11/12), 495-501, (2008) Link

82. A.J. Williams, Public Chemical Compound Databases, Current Opinions in Drug Discovery, 11(3), 393-404, (2008) Link

83. J.C. Bradley, K. Owens and A.J Williams, Chemistry Crowdsourcing and Open Notebook Science, Nature Precedings : (2008) Link

84. J.C Bradley, K. Mirza, K. Owens, T. Osborne and A.J. Williams, Optimization of the Ugi reaction using parallel synthesis and automated liquid handling, Nature Precedings (2008) Link

85. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Using Indirect Covariance Spectra to Identify Artifact Responses in Unsymmetrical Indirect Covariance Calculated Spectra, Magn. Reson. Chem., 46, 138-143 (2008). Link

86. M. E. Elyashberg, A. J. Williams, D. C. Lankin, G. E. Martin, J. Porco, W. F. Reynolds, and C. Singleton, Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation – Revising the NMR Assignments of Hexacyclinol, J. Nat. Prod., 71, 581-588 (2008). Link

87. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra – enhanced visualization of 2JCH and 4JCH correlation responses. J. Heterocyclic Chem., 45, 1109-1113 (2008). Link

88. G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts. Magn. Reson. Chem. 46, 997-1002, (2008). Link

2009

89. M.E. Elyashberg, K.A. Blinov and A.J. Williams, A Systematic Approach for the Generation and Verification of Structural Hypotheses. Magn. Reson. Chem. 47, 371-389, (2009) Link

90. M. E. Elyashberg, A. J. Williams, and K.A. Blinov, The Application of Empirical Methods of 13C NMR Chemical Shift Prediction as a Filter for Determining Possible Relative Stereochemistry. Magn. Reson. Chem. 47, 333-341 (2009) Link

91. J.C Bradley, R.J Lancashire, A.S.I.D. Lang and A.J Williams, The Spectral Game: Leveraging Open Data and Crowdsourcing for Education, Journal of Cheminformatics 2009, 1:9 Link

92. Y. D. Smurnyy, K. A. Blinov, T. S. Churanova, M. E. Elyashberg, and A. J. Williams. Development of a fast and accurate method of 13C NMR chemical shift prediction. Chemometrics and Intelligent Laboratory Systems, 97(1), 91-97, (2009) Link

2010

93. S. Ekins and A. J. Williams, Precompetitive Preclinical ADME/Tox Data: Set It Free on the Web to Facilitate Computational Model Building and Assist Drug Development, Lab Chip, 2010, 10, 13-22 Link

94. A. J. Williams, V. Tkachenko, C. Lipinski, A. Tropsha and S. Ekins, Free Online Resources Enabling Crowdsourced Drug Discovery, Drug Discovery World Winter 2009/10, 33-39

95. M.E. Elyashberg, K.A Blinov, Y. Smurnyy, T. Churanova and A. J Williams, Empirical and Quantum-Mechanical Methods of 13C Chemical Shifts Prediction: Competitors or Collaborators? Magn. Reson. Chem. 2010, 48, 219–229, Link

96. S. Ekins and A. J. Williams, Reaching Out To Collaborators: Crowdsourcing for Pharmaceutical Research, Editorial, 2010 Link

97. K. M Hettne, A.J Williams, E. M van Mulligen, J. Kleinjans, V. Tkachenko, J. A Kors, Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining, Journal of Cheminformatics 2010, 2:3 Link

98. M. E. Elyashberg, A. J. Williams and K. A. Blinov, Structural revisions of natural products by Computer Assisted Structure Elucidation (CASE) Systems, Nat. Prod. Rep., 2010, Link

99. H. E. Pence and A. J. Williams, ChemSpider: An Online Chemical Information Resource, J. Chem. Educ., 2010, 87 (11), 1123–1124 Link

100. I. Sushko, A.K. Pandey, S. Novotarskyi, R. Körner,  M. Rupp, W. Teetz, S. Brandmaier, A. Abdelaziz, V.V. Prokopenko, V.Y. Tanchuk, R. Todeschini, A. Varnek, G. Marcou, P. Ertl, V. Potemkin, M. Grishina, J. Gasteiger, I. I. Baskin, V.A. Palyulin, E.V. Radchenko, W.J. Welsh, V. Kholodovych, D. Chekmarev, A. Cherkasov, J. Aires-de-Sousa, Q.-Y. Zhang, A. Bender, F. Nigsch, L. Patiny, A.J. Williams and I.V. Tetko, Online Chemical Modeling Environment (OCHEM): Web Platform for Data Storage, Model Development and Publishing of Chemical Information. J. Comput. Aided Mol. Des. 2011 Jun;25(6):533-54

101. S. Ekins and A.J. Williams, When Pharmaceutical Companies Publish Large Datasets: An Abundance Of  Riches Or Fool’s Gold? Drug  Discov. Today. 2010 15(19-20):812-5 Link

102. S. Ekins and A.J. Williams, Molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs, Med. Chem. Commun., 2010, 1, 325-330 Link

103. S. Ekins, A.J. Williams and J.J. Xu, A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury, Drug Metab. and Disposition, 38:2302-2308 (2010) Link

104. S.Ekins and A.J. Williams, Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs, Med. Chem. Commun., 2010, 1, 325-330 Link

105. A. Lang, JC Bradley, C. Neylon, A.J Williams, R. Guha, B. Hooker, T. Bohinski, D. Bulger, M. Federici, J. Hale, J. Mancinelli, K. Mirza, M. Moritz, D. Rein, C. Tchakounte, H. Truong and B. Freisen, Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents, Available from Nature Precedings <http://dx.doi.org/10.1038/npre.2010.4243.3> (2010) Link

2011

106. S. Ekins, A.J. Williams, M.D. Krasowski and J.S. Freundlich, In silico Repositioning of Approved Drugs for Rare and Neglected Diseases, Drug Discov. Today, Volume 16, Issues 7-8, April 2011, Pages 298-310 Link

107. A.J. Williams and H. Pence, Smart Phones, a Powerful Tool in the Chemistry Classroom,  J. Chem. Educ. 2011, 88 (6), pp 683–686. Link

108. A Quality Alert and Call for Improved Curation of Public Chemistry Databases, A.J. Williams and S.Ekins, Drug Discovery Today, Link

109. LASSO-ing Potential Nuclear Receptor Agonists and Antagonists,  S. Ekins, M.R. Goldsmith , A. Simon, Z. Zsoldos, O. Ravitz, and A. J. Williams. Submitted for publication.

110. Mobilizing Chemistry in the World of Drug Discovery, A.J. Williams, S. Ekins, R. Apodaca, A.Clark and J. Jack, Accepted for publication to Drug Discovery Today

111. Finding Promiscuous Old Drugs for New Uses, A.J. Williams and S.Ekins, Pharm. Research, May 2011, Link

112. Ambiguous Identifiers: A Heuristic for Selecting Preferred InChIs for Certain Inorganic Compounds, N. Wheatley, D.J. Beetstra, and A.J. Williams, To be submitted for publication

 

PUBLISHED PAPERS (Unrefereed)

1. A.J. Williams and B. Antalek, 900G/cm Self Diffusion Measurements in a Narrow Bore 500 MHz NMR Spectrometer, TAMU NMR Newsletter, 434 (1994)

2. A.J. Williams, Management of Spectroscopy-Based LIMS Information, LIMS/Letter 4(3), p. 14, (1998).

3. A.J. Williams, Web-Based LIMS Systems for Analytical R & D Laboratories, Scientific Computing World (May 1998)

4. A.J. Williams, JCAMP : The continuing saga of a “Standard” File Format for NMR, NMR Newsletter (May 1998)

5. A.J. Williams, Shift Assignment Errors in the Published Literature – the Impact on Computational Shift Prediction,  NMR Newsletter 485, (1999)

6. A.J. Williams, Industry Insight – The Need for Systematic Naming,  Sci. Computing and Automation, (September 1999)

7. A.J. Williams and D. McLaughlin, Spectroscopy management needs as part of an analytical laboratory information management system, Spectroscopy 14, 38 (1999)

8. A.J. Williams and V. Kulkov, A corporate solution for structure-based chromatography and spectroscopy management,  Editor(s): Collier, Harry.    Proceedings of the International Chemical Information Conference, Annecy, France, Oct. 25-28, 1999, 113-118.  Publisher: Infonortics Ltd., Tetbury, UK

9. A.J. Williams , Integrated Molecular Structure and Chromatography Management, Scientific Computing and Instrumentation (August 2000)

10. A.J. Williams and H. Hoffmann, Massenspektren und Strukturen: Schnelle Hilfe gegen Kopfzerbrechen!, The GDCh, “Blaue Blätter” magazine, Germany (September, 2000)

11. A.J. Williams, E. Kolovanov and H. Hoffmann, ACD/ChromManager:Ein Chromatographie-Daten-System mit Molekulstruktur-Management
The GIT magazine, Germany, Austria and Switzerland, (February, 2000)

12. A.J. Williams, Offline Processing of Bruker Digitally Filtered NMR Data, NMR Newsletter, (February 2000)

13. A.J. Williams and S.G. Golotvin, Automated First-Order Multiplet Analysis, The NMR Newsletter, (December 2000)

14. A.J. Williams and E. Kolovanov, A chromatography data system with integrated molecular structure management, American Laboratory, 32,  22 (2000)

15. A.J. Williams and S.G. Golotvin, Advances in Baseline Correction Applications to Metabonomics Data, The NMR Newsletter, (December 2000)

16. A.J. Williams, ChemSpider and Its Expanding Web Builds a Structure Centric Community for Chemists, Chemistry International, IUPAC

17. A.J. Williams, Along Came ChemSpider, Fusion, Issue 2, Royal Society of Chemistry (2009) Link

18. A.J. Williams, An invitation to curate chemistry for the community – enhancing ChemSpider one record at a time, RSC News (2009)

19. A.J. Williams, Chemistry in Your Kitchen, Book Review: Mad Science: Experiments you can do at home – but probably shouldn’t, Nature Chemistry 2, 341 (2010) Link

20. A.J. Williams, Mobile Chemistry – Chemistry in Your Hands and In Your Face, Chemistry World, May 2010

21. A.J. Williams and P. Scott, Linking the Web for Chemistry: ChemSpider SyntheticPages, RSC News, July 2010

22. A.J. Williams, Book Review: The Elements, A Visual Exploration, Chemistry World, June 2010

 

Book Chapters

1. Interfacial Packing Transition of AOT in Reverse Microemulsions, Dynamic Properties of Interfaces & Association Structures, 183-195, D.O. Shah, Ed.AOCS Press,Champaign, IL (1996)

2. Long-range 1H-15N heteronuclear shift correlation, Annual Reports on NMR Spectroscopy  55, 1 (2005), G.E. Martin and A.J. Williams

3. Software for interactive curve resolution using SIMPLISMA. Progress in Chemometrics Research, Chapter 10, 119-135 (2005)  Publ: Nova Science Publishers, Inc.,  Hauppauge, N. Y.

4. The ACS Style Guide: Effective Communication of Scientific Information (An American Chemical Society Publication) by Anne M. Coghill and Lorrin R. Garson, Chapter 17, Chemical Structures (2006), A.J. Williams

5. Applications of 15N NMR spectroscopy in alkaloid chemistry, G.E. Martin, A.J. Williams and M. Solntseva, Editor(s): Fattorusso, Ernesto; Taglialatela-Scafati, Orazio.    Modern Alkaloids, (2008), 409-471.  Publisher: Wiley-VCH Verlag GmbH & Co. KGaA,  Weinheim, Germany

6. Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation, Encyclopedia of NMR Spectroscopy, Wiley (2008), G.E. Martin and A.J. Williams

7. Automated Identification and Conversion of Chemical Names to Structure Searchable Information, A.J. Williams and A. Yerin, Chemical Information Mining: Facilitating Literature-Based Discovery, (2008), ISBN-10:1420076493

8. Laboratory Information Management Systems (LIMS), A.J. Williams In: John Lindon, George Tranter and David Koppenaal, editors. Encyclopedia of Spectroscopy and Spectrometry, 2nd edition, Vol 2. Oxford: Elsevier; 2010. pp. 1255–1261.

9. Beautiful Data, The Stories Behind Elegant Data Solutions, Ch. 16 Beautifying Data in the Real World, Toby Segaran, Jeff Hammerbacher, O’Reilly Media, July 2009, ISBN: 978-0596157111

10. N15 NMR Spectroscopy, G. E. Martin and A.J. Williams, Encyclopedia of Spectroscopy & Spectrometry, 2nd Ed, Elsevier (2009), Submitted for Publication

11. ChemSpider: Integrating Structure-Based Resources Distributed Across the Internet, A. J. Williams, Accepted for Publication in the ACS Symposium Series: Learning with Online Resources

12. Application of Computer Assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products by Kirill Blinov, Mikhail Elyashberg and Antony J. Williams. Submitted for publication to Modern NMR Approaches for the Structure Elucidation of Natural Products PART 1 by Gary E. Martin and Antony J. Williams, in preparation, Royal Society of Chemistry

13. Collaborations in Chemistry, Sean Ekins, Antony J. Williams and Christina K. Pikas in Collaborative Computational Technologies for the Life Sciences, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams, Submitted for Publication to Wiley

14. Public Compound Databases – How ChemSpider changed the rules making molecules on the web free, Antony J. Williams in Collaborative Computational Technologies for the Life Sciences, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams, Submitted for Publication to Wiley

15. Standards for Collaborative Computational Technologies for Biomedical Research,
Sean Ekins, Antony J. Williams and Maggie A.Z. Hupcey in Collaborative Computational Technologies for the Life Sciences, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams, Submitted for Publication to Wiley

16. Current and Future Challenges for Collaborative Computational Technologies for the Life Sciences, Antony J. Williams, Renée J.G. Arnold, Cameron Neylon, Robin Spencer, Stephan Schürer and Sean Ekins in in Collaborative Computational Technologies for the Life Sciences, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams, Submitted for Publication to Wiley

17. Automated Systematic Nomenclature Generation for Organic Compounds by Andrey Yerin and Antony J. Williams, Submitted for publication in Wiley Interdisciplinary Reviews of Computational Molecular Science.

18. Ligand-Based Modeling of Toxicity, Sean Ekins, Sandhya Kortagere, Matthew Krasowski, Antony J. Williams, Jim Xu, and Michael Zientek, Submitted for publication

19. Accessing, Using and Creating Chemical Property Databases For Computational Toxicology Modeling, Antony J. Williams, Sean Ekins, Ola Spjuth and Egon L. Willighagen, Published as a chapter in Computational Toxicology, Methods in Molecular Biology series, Humana Press, USA

 

Books

1. Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification by Louis D. Quin and Antony J. Williams ISBN 0-9735913-0-7 (http://www.acdlabs.com/publish/book_pnmr/)

2. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents,  Andrew Lang, Jean-Claude Bradley, Cameron Neylon, Antony Williams, Rajarshi Guha, Bill Hooker, Tim Bohinski, David Bulger, Matthew Federici, Jennifer Hale, Jenna Mancinelli, Khalid Mirza, Marshall Moritz, Daniel Rein, Cedric Tchakounte, Hai Truong and Brent Freisen, ISBN 978-0-557-31801-8 Link

2. Collaborative Computational Technologies for the Life Sciences, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams, Submitted for Publication to Wiley

3. Contemporary Computer Assisted Approaches to Molecular Structure Elucidation by Kirill Blinov, Mikhail Elyashberg and Antony J. Williams, in preparation, Royal Society of Chemistry

4. Solution State Indirect Detection 15N NMR Spectroscopy by Gary E. Martin and Antony J. Williams, in preparation, Royal Society of Chemistry

5. Modern NMR Approaches for the Structure Elucidation of Natural Products PART 1 by Gary E. Martin and Antony J. Williams, in preparation, Royal Society of Chemistry

6. Applications of Modern NMR Approaches to the Structure Elucidation of Natural Products PART 2 by Gary E. Martin and Antony J. Williams, in preparation, Royal Society of Chemistry

 

Presented Papers, Posters and Seminars Since 1995

1995

B. Antalek, A.J. Williams and J. Texter, NMR analysis of percolation in AOT/toluene reverse microemulsions.  210th ACS National Meeting, Chicago, IL, August 20-24 (1995),   (Pt. 1),  COLL-029.

1996

R.Lok, A.J. Williams and R. Leone, Facile rearrangements of alkynylamino heterocycles with noble metal cations. 212th ACS National Meeting, Orlando, FL, August 25-29  (1996), ORGN-392.

1997

A.J. Williams, J. Texter and B. Antalek, Continuous pseudophase transitions in microemulsions. 214th ACS National Meeting, Las Vegas, NV, September 7-11  (1997), PHYS-113.

A.J.Williams, P. Jurgutis, A. Petrauskas and V. Kulkov, SLIMS, A spectral Laboratory Information Management System based on web technology,  214th ACS National Meeting, Las Vegas, NV, September 7-11  (1997),     CINF-064.

A.J. Williams, D.E. Brown and D. McLaughlin, Web-based management of analytical data. 213th ACS National Meeting, San Francisco, April 13-17 (1997), ANYL-121.

A.J. Williams, Applications of ACD/Labs Software for Spectral Management, Databasing and Prediction, University of Akron NMR Symposium, Fall 1997

1998

A.J. Williams, Applications of Spectral Databasing and NMR Prediction Tools for the Efficient Screening and Management of Combinatorial NMR Datasets, Combinatorial Applications Meeting, Philadelphia, Pennsylvania, July 1998

A.J. Williams, V. Shilay and D. Mityushev, Developments in NMR chemical shift prediction and utilization of user databases to improve possibilities for structure elucidation. 216th ACS National Meeting, Boston, August 23-27 (1998), COMP-020.

A.J. Williams and V. Kulkov, Slims: Sample, structure and spectral laboratory information management system with web interface, 216th ACS National Meeting, Boston, August 23-27 (1998), COMP-064.

A.J. Williams and V. Kulkov, ACD/Ilab as a universal web front-end to chemical information resources, 216th ACS National Meeting, Boston, August 23-27 (1998), CINF-016.

A.J. Williams, Combinatorial NMR applications, December 3rd 1998. San Diego Varian Users Meeting

A.J. Williams, Developments in Physicochemical & Spectral Prediction and Databasing Tools, Synopsys Users Meeting, Princeton, New Jersey, September 30th 1998.

1999

A.J. Williams and V. Kulkov, Searching NMR databases and predicting NMR spectra over the web, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-071.

A.J. Williams and V. Kulkov, Web-based access to structure-based prediction and databases for spectroscopy and physical properties, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-064.

A.J. Williams, High-throughput screening software tools for analytical spectroscopy, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-030.

A.J. Williams, V. Kulkov and A. Karezin, SLIMS: A web-based solution for sample, structure, and spectral management., 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-020.

A.J. Williams and M. McBrien , Interactive computer-based pedagogical tools, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), COMP-018.

A.J. Williams and V. Kulkov, ACD/ILab: Chemical property predictions over the internet using Java-enabled browsers or Windows client software., 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-049.

A.J. Williams and E. Kolovanov, ACD/ILab: Applications of physical property prediction software to the screening of combinatorial libraries (LogP, pKa, LogD and associated properties), 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-034.

A.J. Williams, S. Bakulin, V. Shilay and D. Mityushev, NMR prediction software and tubeless NMR – an analytical tool for screening of combinatorial libraries, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-033.

A.J Williams, Dmitry Mityushev, Vladimir Shilay and Mikhail Kvasha, An Integrated Software System for Processing, Prediction and Spectral Management for NMR, MS, IR and UV-Vis, November 14-19, 1999. Eastern Analytical Symposium, Somerset, New Jersey

A.J Williams, Mikhail E. Elyashberg, Kirill A. Blinov and E.R. Martirosian, WISE – Wonderfully Innovative Structure Elucidation, Eastern Analytical Symposium, Somerset, New Jersey, November 14-19, 1999.

V.E. Kulkov and A.J. Williams, A Corporate Solution for Structure Based Chromatography and Spectroscopy Management, International Chemistry Information Conference-1999, Annecy, France, October 25-28, 1999.

A.J. Williams, A Chromatography Data System with Integrated Molecular Structure Management, Rochester, Northeast Regional Chromatography Discussion Group Presentation, October 19th, 1999.

A.J. Williams, The Advanced Chemistry Development Toolset and the Interactive Laboratory, ACD/I-Lab, CambridgeSoft Catalyst, October 1999
A.J. Williams, S. Golotvin and S. Bakulin , NMR Prediction Software and Tubeless NMR – an Analytical Tool for Screening of Combinatorial Libraries, SMASH’99, Chicago, USA, August 15 – 18, 1999.

A.J. Williams, K.A. Blinov, M.E. Elyashberg and E. Martirosian, Automated Structure Elucidation from 1D C-13 Spectral Data, SMASH’99, Chicago, USA, August 15 – 18, 1999.

A.J Williams and V. Kulkov, Integrating Analytical Spectroscopy to LIMS Systems, LIMS’99, Basel, Switzerland, June 23-25, 1999.

A.J. Williams and V. Kulkov, The Integration of Automation and Data Management Within an R& D Environment, LIMS’99, Basel, Switzerland, June 23-25, 1999.

A.J Williams and V. Kulkov, The Integration of LIMS functionalities, LIMS’99, Basel, Switzerland, June 23-25, 1999.

M. McBrien and A.J. Williams, Automated Structure Elucidation from 1D C-13 Spectral Data, Fifth International Conference on Chemical structures, Noordwijkerhout, The Netherlands, June 1999.

A.J Williams, An Integrated Software System for Spectral Management and Automated Structure Elucidation, 7th Brazilian NMR meeting, Angra dos Reis, Brazil, April 1999.

E. Kolovanov and A.J Williams, An Integrated Suite of Physical Property Prediction Software for Boiling Point, Vapor Pressure, Flash Point, LogP, pKa, LogD and related properties, ACS meeting, Anaheim, Californi, March 1999.

A.J Williams, NMR Desktop Software… from Processing and Prediction to Management and Structure Elucidation…What’s Missing? ENC meeting, Orlando Florida, AMMRL Session, March 1999.

A.J Williams, Applications of prediction and spectral management tools for nuclear magnetic resonance from a combinatorial plate, Pittcon’99, Orlando, Florida, March 10th 1999.

A.J. Williams, SEACATS – Structure Elucidation And Combinatorial And Two-dimensional Software, Pittcon’99, Orlando, Florida, March 10th 1999

2000

A.J Williams, E. Kolovanov and M. McBrien,  A Chromatography Data System with Integrated Molecular Structure Management, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA, October 29 – November 3, 2000.

A.J Williams, E. Kolovanov and M. McBrien,A Comprehensive Method Development and Management System Incorporating Chemical Structures, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA, October 29 – November 3, 2000.

A.J Williams, E. Kolovanov and M. McBrien, A Molecular Structure Based System for LC Simulation, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA. October 29 – November 3, 2000.

A.J Williams, S. Golotvin, V. Lashin and S. Bakulin, High Throughput Screening Software Tools for Analytical Spectroscopy, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA. October 29 – November 3, 2000.

A.J Williams, An Integrated Spectroscopy Software System: Processing, Prediction, Databases, Spectral Management and Automated Structure Elucidation, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Automated Structure Elucidation Software: “Can We Get There From Here?” 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J. Williams, Chemical Structure Integration Tools and Spectral Databasing for Mass Spectrometry, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Chromatography, Spectroscopy and Finally… Analytical Curve Management, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Solutions for Integrated Structure Handling for Vibrational and Electronic Spectroscopy, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Systematic Naming and Quality, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, The Advanced Chemistry Development Toolset and the Interactive Laboratory, ACD/I-Lab, ChemNews.com, 1999

M. McBrien, E. Kolovanov and A.J Williams, A Molecular Structure Based Software System for LC Simulation, Princeton, NJ, USA, Chemical and Pharmaceutical Structure Analysis – 2000 “Techniques and Trends for High Throughput Analysis”, September 26 – 28, 2000.

A.J Williams, Analytical Data Management, Princeton, NJ, USA, Chemical and Pharmaceutical Structure Analysis – 2000 “Techniques and Trends for High Throughput Analysis”, September 26 – 28, 2000.

A.J Williams, Spectroscopy Management and Prediction Tools for the Screening of Combinatorial Library Analytical Data, Princeton, NJ, USA, Chemical and Pharmaceutical Structure Analysis – 2000 “Techniques and Trends for High Throughput Analysis”, September 26 – 28, 2000.

A.J Williams, Chemical Structure Integration Tools for Metabolite Identification and Spectral Databasing, The Micromass Users Meeting, New Jersey, USA, September, 2000.

A.J Williams, A PC-Based Desktop Software Suite for MS Processing and Databasing with Integrated Chemical Structures, Barcelona, Spain, 15th International Mass Spectrometry Conference, August 27 – September 1st, 2000.

A.J. Williams and V. Lashin, An Integrated Software System for Spectral Management for NMR, MS, IR and UV-Vis and Chemical Structures, Barcelona, Spain, 15th International Mass Spectrometry Conference, August 27 – September 1st, 2000.

M. McBrien, A.J Williams, E. Kolovanov  and V. Tashlitsky, A Chromatography Data System with Integrated Molecular Structure Management, 24th International Symposium on High Performance Liquid Phase Separations and Related Techniques “HPLC – 2000″, Seattle, Washington, USA, June 24-30, 2000.

A.J Williams, Truly Integrated Chemistry Software – Easier Done than Said. Washington, DC USA, 1st Annual Forensic Sciences & Crime Scene Technology Conference and Exposition, May 9 – 12, 2000.

A.J Williams, Automated Structure Verification for High-Throughput NMR Datasets, NMR in the Drug Discovery Pipeline, London, UK, May 2000.

M. McBrien, A.J Williams, E. Kolovanov, The Value of Chemical Structures in Chromatography Software, 13th International Millennium Users Forum, Montreux, Switzerland, April 11-14, 2000.

A.J. Williams, S. Golotvin and S. Bakulin, NMR Prediction Software and Tubeless NMR – an Analytical Tool for Screening of Combinatorial Libraries, ENC 2000, Monterey, Californi, April 2000.

A.J. Williams, M.E. Elyashberg, K.A. Blinov and E. Martirosian, Recent Developments in Chemical Shift Prediction and Automated Elucidation, ENC 2000, Monterey, Californi, April 2000.

M. McBrien, A.J Williams, and E. Kolovanov, A Chromatography Data System with Integrated Molecular Structure Management, New Orleans, Louisiana, 50th Pittsburgh Conference “Science for the 21st Century”, March 12 – 17, 2000.

A.J. Williams, D. Mityushev, V. Shilay, M. Kvasha, An Integrated Software System for Spectral Management for NMR, MS, IR and UV-Vis and Chemical Structures, New Orleans, Louisiana, 50th Pittsburgh Conference “Science for the 21st Century”, March 12 – 17, 2000.

2001

G.E. Martin and A.J. Williams, Automated Structure Elucidation of Cryptolepine Derivatives, invited presentation, ACD User’s Meeting, Orlando, Florida, March 11, 2001.

A.J. Williams, S. Molodtsov, K. Blinov, E. Martirosian, M. Elyashber, G.E. Martin, and C.E. Hadden, Automated Structure Elucidation of Cryptolepine Derivatives, poster presentation, 42nd Experimental NMR Conference, Orlando, FL, March 11-16, poster W&Th P221.

A.J. Williams and A. Yerin, Completing the cycle of relating systematic names and chemical structures.   222nd ACS National Meeting, Chicago, IL, United States, August 26-30, 2001, CINF-003.

A.J. Williams, ACD/Labs Enterprise Solutions, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, ACD/UV-IR Manager and ACD/Curve Manager, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams and G.E. Martin, Adventures in the Land of Cryptolepines, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, Applications of ACD/MS Software to Detection and Identification of Metabolites, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, Integrating ACD/Labs Tools to Third Parties, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, Recent Advances in ACD/NMR Software Solutions, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

M. McBrien and A.J. Williams, Chemical Structure Based Software Tools for Metabolite Identification, Chemical and Pharmaceutical Structure Analysis, Princeton, NJ, Oct. 9-11, 2001

D.E. Carlson, A.J. Williams, S. Golotvin, S. Bakulin, E. Vodopianov, Automated Screening of Combinatorial Libraries Using NMR Prediction Software, 40th Eastern Analytical Symposium (EAS), Atlantic City, NJ, Sept. 30 – October 4 2001

M.McBrien, A.J Williams and E. Kolovanov, Application of physicochemical property prediction to HPLC method development, ACS Fall, Chicago, IL, USA, Aug. 27 – 29, 2001.

M.McBrien, A.J Williams and E. Kolovanov, Web-based and network distribution of chromatographic methods, ACS Fall, Chicago, IL, USA, Aug. 27 – 29, 2001.

A.J. Williams, Completing the Cycle of Relating Systematic Names and Chemical Structures, ACS Fall, Chicago, IL, USA, Aug. 27 – 29, 2001.

A.J. Williams, S. Molodtsov, K. Blinov and E. Martirosian, M.E. Elyashberg, G.E. Martin and C. Hadden , Automated Structure Elucidation of Cryptolepine Derivatives, 15th International Meeting on NMR Spectroscopy, Durham, UK. July 8 – 12, 2001.

A.J. Williams, Structured Spectral Management – From Data to Knowledge, ACD/Labs, NuGenesis and Micromass Seminar Series: A Novel, Integrated Data Management System for Advancing Drug Discovery and Development, June 11, Cambridge, MA; June 12, Princeton, NJ; June 13, 2001, RTP, NC.

A.J. Williams, V. Lashin, I. Troitsky, W. Windig, W. Smith, M. Goodberlet, W. Nichols, Compare LCMS – Extracting Component Differences in Similar LC/MS Data Sets, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, An Overview of ACD/MS Manager: What’s New in Version 5, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, CODA and Compare LCMS, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, Linking External Applications to ACD/MS Manager, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, V. Lashin, I. Troitskiy, M. Hachey, From Spectrum to Structure: Software Strategies for Identifying Metabolites by Mass Spectrometry, CSC Conference & Exhibition, Montreal, Canada. May 26 – 30, 2001.

A.J. Williams, Integrating Structures to LC/MS Processing, Prediction, and Databasing, 18th Triangle Chromatography Symposium, Research Triangle Park, NC. May 17, 2001.

A.J. Williams, Integrated Analytical Spectroscopy Management, RTP ACD/Labs Users’ Meeting, USA. May 15, 2001.

A.J. Williams, Systematic Naming and Quality, RTP ACD/Labs Users’ Meeting, USA. May 15, 2001.

A.J. Williams, S. Golotvin and E. Vodopianov, J-Coupler – A Tool for Automated First Order Multiplet Analysis, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

A.J. Williams, S. Golotvin, E. Vodopianov and J. Shockcor, The ABC of Metabonomics – Automated Baseline Correction, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

A.J Williams and S. Golotvin, The Application of NMR Prediction Algorithms to Developing Screening Sets for SAR by NMR, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

G.E. Martin and A.J. Williams, Automated Structure Elucidation of Cryptolepine Derivatives, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

A.J. Williams, Creating SAR screening libraries using predictive tools, USA, 42nd ENC, Orlando, Florida. March 11 – 16, 2001.

A.J. Williams, A. Bogomolov and Y. Zhukov, Advances in Automated Structure Verification Using Infra-Red Spectroscopy, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

M.S. Lee, A.J. Williams and V. Lashin, Analysis of Combinatorial MS Data Using Automated Molecular Fragmentation Assignment, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

M.S. Lee, A.J. Williams and V. Lashin, ASAP-MS – An Automated Software-Structure Analysis Program for Mass Spectrometry, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

A.J. Williams, K.A. Blinov, E. Martirosian and M.E. Elyashberg , Automated Structure Elucidation Using a Combination of NMR, MS and IR Spectroscopy Data, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

A.J. Williams, Speeding up the Discovery Process Applications of Prediction Software, University of North Carolina, Wilmington, NC

A.J. Williams, V. Lashin, M.P. Balogh and K. Yu, Applications of Structure-Based MS Spectrometry Analysis and Data Management to the Identification of Isoflavonoids from Trifolium pratense (Red Clover), Sanibel Island, Florida, USA, 13th Sanibel Conference on Mass Spectrometry “Informatics and Mass Spectrometry”, January 19 – 22, 2001.

A.J.Williams and V. Lashin and M.S.Lee, Applying a Desktop MS Software Toolkit to Drug Metabolism Problems, Sanibel Island, Florida, USA, 13th Sanibel Conference on Mass Spectrometry “Informatics and Mass Spectrometry”, January 19 – 22, 2001.

2002

G. E. Martin, C. E. Hadden, B. D. Kaluzny, D. J.  Russell, B. A.  Stiemsma, T. J.  Thamann, R. C. Crouch, K. Blinov, M. Elyashberg, E. R. Martirosian, S. G. Molodtsov, and A. J. Williams, Identification of Degradants of a Complex Alkaloid Using Cryoprobes and CASE Programs, Experimental NMR Conference, Pacific Grove, CA, April, 2002, poster W/Th P096.

M Elyashberg, K Blinov, ER Martirosian, SG Molodtsov, A.J Williams and GE Martin, “Automated Natural Product Structure Elucidation – the Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System,” invited presentation, Drug Analysis Symposium 2002, Bruges, Belgium, April, 2002.

A.J. Williams and S.G. Golotvin, NMR prediction software and applications to the screening of combinatorial libraries, 224th ACS National Meeting, Boston, MA, United States, August 18-22, 2002, CINF-084.

A.J. Williams, Homogenizing analytical data from multiple vendors into a unified workspace.      224th ACS National Meeting, Boston, MA, United States, August 18-22, 2002, CINF-105.

A.J. Williams, B. Ramsey, A. Erin and R. Martin, Teaching and learning of structural organic chemistry with nomenclature/structure software. 224th ACS National Meeting, Boston, MA, United States, August 18-22, 2002, CINF-102.

A.J. Williams, B. Ramsey and A.Yerin, Those “dash-ed” wedges: The use of nomenclature/structure software in the teaching/learning of structural organic chemistry.      223rd ACS National Meeting, Orlando, FL, United States, April 7-11, 2002, CHED-065

A.J. Williams, V. Lashin and M. Bayliss, Enabling Benchtop Chemists to Analyze MS Data: Delivery of Complex Chemometric Algorithms, Auto-fragmentation and Assignment to the Desktop, SERMACS, Charleston, SC, Nov. 13-16, 2002.

A.J Williams, V. Tkachenko, A. Surnin, A. Pastutsan and D. Mityushev, Extracting Knowledge and Delivering Data: From the Analytical Laboratory to the Chemists Desktop Using Web-enabled Technologies. SERMACS, Charleston, SC, Nov. 13-16, 2002.

A.J Williams, A. Pastutsan and A. Surnin, Integrated Data Processing and Management for Spectroscopic, Chromatographic and Analytical Curves. SERMACS, Charleston, SC, Nov. 13-16, 2002.

M. Hachey, M. Kvasha, A.J. Williams, A. Yerin, A Response to the Article Using Neural Networks for 13C Chemical Shift Prediction – Comparison with Traditional Methods, J. Magnetic Resonance, November 2002

A.J. Williams, S. Golotvin and E. Vodopianov, Further Adventures in the FULLY Automated First Order Multiplet Analysis, Oct. 24-27, 32nd SEMRC, Research Triangle Park, NC

A.J. Williams, S. Golotvin and E. Vodopianov, The Application of NMR Prediction Algorithms to Developing Screening Sets for SAR by NMR, Oct. 24-27, 32nd SEMRC, Research Triangle Park, NC

A.J Williams, V. Lashin, M.P. Balogh, K. Yu, Applications of Structure-Based MS Spectrometry Analysis and Data Management to the Identification of Isoflavonoids from Trifolium pratense (Red Clover), Oct. 24-27, 32nd SEMRC, Research Triangle Park, NC

A.J Williams, A. Anderson, S. Golotvin, V. Lashin and M. Bayliss, ACD/Combi XXX: Recent Advances in Structure Verification on Plates, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams and A. Erin, Quality First in Systematic Naming, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams , Recent success stories for ACD/Structure Elucidator, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams, D. Mityushev, M. Kvasha, S. Golotvin, A. Bogomolov, A. Aminov , Spectroscopic Validation of Structures Assisted by Prediction and Auto-assignment Algorithms, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams, 21CFR11 Compliance and Interpretations, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams, Bigger is NOT Necessarily Better. Quality Matters, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams, An Introduction to ACD/Web Librarians, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams, Recent success stories for ACD/Structure Elucidator, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams , New Approaches to Integrated Data Management in Chromatography and Mass Spectrometry Laboratories, May 16, 2002, 19th Triangle Chromatography Symposium, RTP, NC

A.J. Williams , Recent Advances in ACD/NMR Software Solutions, May 14, 2002, ACD/Labs’ RTP Users’ Meeting, NC

A.J. Williams, Recent Advances in MS Software Solutions, May 14, 2002, ACD/Labs’ RTP Users’ Meeting, NC

K.A. Blinov, M.E. Elyashberg, A.J. Williams, S.G. Molodtsov, E.R. Martirosian, G.E. Martin, Molecular Structure Elucidation of Natural Products by NMR Spectra Using the STRUCELUC Expert System, Apr. 21-25, 2002, Drug Analysis Symposium, Bruges, Belgium

G.E. Martin, C.E. Hadden, B.D. Kaluzny, D.J. Russell, B.A. Stiemsma, T.J. Thamann, R.C. Crouch, K.A. Blinov, M.E. Elyashberg, and A.J. Williams, Characterization of Alkaloid Degradants Using NMR Cryoprobe Technology and Structure Elucidator, Apr. 14, 2002, ENC, Pacific Grove, CA

G.E. Martin and A.J. Williams , Probes, Pulse Sequences & CASE Programs: Advances in the Characterization of Novel Structures Using NMR-based Methods, Apr. 14, 2002, ENC, Pacific Grove, CA

M. McBrien, E. Kolovanov, V. Tashlitsky and A.J. Williams, A System for Automated Method Development Utilizing Liquid Chromatographic Mass Spectral Detection, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Enabling Benchtop Chemists to Analyze MS Data. Chemometric Algorithms and Auto-Fragmentation, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Heteronuclear NMR Prediction Software and Reference Databases as an Aid to Structure Identification, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Integrated Data Processing and Management for Spectroscopic, Chromatographic and Analytical Curves, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Recent Advances in the Automated Structure Elucidation of a Series of Related Natural Products from the Cryptolepus Family, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Applications of ACD/MS Software to Detection and Identification of Metabolites, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

A.J. Williams, Completing the Cycle of Relating Systematic Names and Chemical Structures, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

R. DeWitte and A.J. Williams, Enterprise Analytical Data Management, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

G.E. Martin and A.J. Williams, Probes, Pulse Sequences & CASE Programs: Advances in the Characterization of Novel Structures Using NMR-based Methods, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

A.J. Williams, M. McBrien, V. Lashin, Transforming Data into Knowledge – LC, MS, UVVis and Chemometrics, Feb. 6-8, 2002, 7th International Symposium on Hyphenated Techniques in Chromatography, Bruges, Belgium

2003

G. E. Martin and A. J. Williams, The Elucidation of a Structure after 10 Years: A Structure Elucidator Success Story, ACD/Labs User’s Meeting, Savannah, GA, March 30, 2003.

K. Blinov, M. Elyashberg, A. J. Williams, and G. E. Martin, All Good Things to Those Who Wait: The Application of Automated Structure Elucidation Tools to Solve a Structure After 10 Years of Human Effort, 44th Experimental NMR Conference, Savannah, GA, March 31-April 4, 2003, Poster MT 002.

A. J. Williams, B. Lefebvre, M. Kvasha, D. Mityushev, and G. E. Martin, 15N Chemical Shift Prediction Data Bases, Algorithms, and Applications, 44th Experimental NMR Conference, Savannah, GA, March 31-April 4, 2003, Poster WTh 438.

A. J. Williams, M. Kvasha, D. Mityushev, F-19 NMR prediction – Tools for enabling assignment of NMR spectra of fluorinated compounds.  226th ACS National Meeting, New York, NY, United States, September 7-11, 2003

A.J. Williams and V.Tkachenko, Mobile chemistry: Structure databases in your palm and your pocket.  226th ACS National Meeting, New York, NY, United States, September 7-11, 2003, CINF-025.

A.J. Williams, S. MacDonald and R. Martin, Software tools for enhancing the educational experience. 226th ACS National Meeting, New York, NY, United States, September 7-11, 2003, CHED-338.

A.J. Williams, S. MacDonald and R. Martin, Teaching nomenclature through a software experience. 226th ACS National Meeting, New York, NY, United States, September 7-11, 2003  (2003), CHED-311

A.J. Williams, S. MacDonald and R. Martin, Meeting the diverse analytical data management needs of the food chemist.. 226th ACS National Meeting, New York, NY, United States, September 7-11, 2003, AGFD-187

B. Lefebvre, A.J. Williams and S. Golotvin, ACD/Combi NMR: 1H and 13C Automated Verification, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

B. Lefebvre, A.J. Williams, K.A. Blinov and A. Moser, ACD/Structure Elucidator: Metrics and Measures of Success, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

B. Lefebvre, A.J. Williams, D. Mityushev, M. Kvasha and S. Golotvin , An Overview of What’s New for 1D NMR Processing, Databasing, and Prediction, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

V. Dillman, A.J. Williams and G. Desmarquets, Chemistry in Your Palm or Your Pocket, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

R. Labinas, G. Desmarquets, G. Rheinwald and A.J. Williams, The Key Role of Content Databases, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

R. Martin and A.J. Williams, Mobile Chemistry: Chemistry Applications in Your Palm and Your Pocket, Sept. 23-24, 2003, Obernai, France, ACD/Labs European Users’ Meeting

B. Lefebvre and A.J. Williams, 13C NMR Chemical Shift Prediction: A Comparison of Methods and a Case Study Analysis of TAXOL, Sept. 14-17, 2003, SMASH, Verona, Italy

S. Golotvin, M. Kvasha, N. Larin, E. Vodopianov, B. Lefebvre and A.J. Williams, Spectroscopic Validation of Structures Assisted by Prediction and auto-assignment Algorithms – Verification Analysis of High-Resolution 1H and 13C NMR spectra,  Sept. 14-17, 2003, SMASH, Verona, Italy

D. Mityushev, M. Kvasha, B. Lefebvre, A.J. Williams and G.E. Martin, 15N Chemical Shift Prediction Databases, Algorithms, and Applications, Sept. 14-17, 2003, SMASH, Verona, Italy

K.A. Blinov, M.E. Elyashberg, A.J. Williams, G.E. Martin, C. Hadden and D. Russell, All Good Things to Those Who Wait the Application of Automated Structure ElucidationTools to Solve a Structure after 10 Years of Effort, Sept. 14-17, 2003, SMASH, Verona, Italy

M. Bayliss, V. Lashin, A.J. Williams, K. Owens, Advances in the extraction of spectra and the elucidation of MS and MS/MS data to help in the characterization of structure in metabolic and impurity studies, Aug. 31 – Sept. 5, 2003, IMSC, Edinburgh, Scotland

A.J. Williams, G.E. Martin, K.A. Blinov and M.E. Elyashberg, All Good Things to Those Who Wait: Solving a Structure Computationally After 10 Years of Human Effort,  Jul. 16-18, 2003, The 44th Annual Meeting of the American Society of Pharmacognosy, Chapel Hill, NC

S. Golotvin, M. Kvasha, N. Larin, E. Vodopianov, B. Lefebvre, A.J. Williams, Spectroscopic Validation of Structures Assisted by Prediction and auto-assignment Algorithms – Verification Analysis of High-Resolution 1H and 13C NMR spectra, Mar. 31 – Apr. 4, 2003, ENC, Savannah, GA

D. Mityushev, M. Kvasha, B. Lefebvre, A.J. Williams and G.E. Martin, 15N Chemical Shift Prediction Databases, Algorithms, and Applications, Mar. 31 – Apr. 4, 2003, ENC, Savannah, GA

K.A. Blinov, M.E. Elyashberg, A.J. Williams, G.E. Martin, C. Hadden and D. Russell, All Good Things to Those Who Wait the Application of Automated Structure ElucidationTools to Solve a Structure after 10 Years of Effort, Mar. 31 – Apr. 4, 2003, ENC, Savannah, GA

G.E. Martin, C.E. Hadden, D.J. Russell, K. Blinov, M. Elyashberg, and A.J. Williams, Dusting off the Data: Solving a Challenging Structural Problem a Decade Later, Mar. 30, 2003, ACD/Labs ENC Seminar, Savannah, GA

A.J. Simpson, M. Simpson, B. Lefebvre, A. Moser, A.J. Williams, S. Golotvin, M. Kvasha, W.L Kingery and B. Kelleher, Identifying Residues in Natural Organic Matter through Spectral Prediction and Pattern Matching of 2-D datasets, Mar. 30, 2003, ACD/Labs ENC Seminar, Savannah, GA

M.R. Hachey, A.Y. Bogomolov, and A.J. Williams, Bringing Thermal Analysis Into the Fold, Mar. 9-14, 2003, Pittcon, Orlando, FL

A.J. Bogomolov, M.R. Hachey, E. Karpushkin, A.J. Williams, Progress in Making Structurally Aware Software across the Electromagnetic Spectrum with a Focus on IR, Mar. 9-14, 2003, Pittcon, Orlando, FL

2004

G. E. Martin, D. J. Russell, K. A. Blinov, and A. J. Williams, Applications and Advances with Cryoprobes and Computer Assisted Structure Elucidation, ANZMAG Meeting, Australia, February 16, 2004.

M. Boruta, M. Hachey, A. Bogomolov, E. Karpushkin and A.J. Williams, IR Verification and Interpretation, Oct.19-21, 2004, ACD/Labs 5th Annual European Users’ Meeting 2004 (EUM)

M. Boruta, M. Hachey, A. Bogomolov, E. Karpushkin and A.J. Williams, Computer Assisted Structure Verification and Interpretation of Infrared and Raman Spectra, Oct. 3-7, 2004, FACSS, Portland, OR, USA

M. Boruta, M. Hachey and A.J. Williams, Infrared and Raman Spectroscopy – How to Capture and Retain the Knowledge We Acquire, Oct. 3-7, 2004, FACSS, Portland, OR, USA

M. Kvasha, D. Mityushev, B. Lefebvre, A. Moser and A.J. Williams, Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage, Sept. 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO

A.J. Williams and A. Anderson, ACD/Labs Workflow Management, Automation and Intranet Tools, Sept. 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO

A. Moser, A.J. Williams, A. Yerin, A Systematic Nomenclature Software Suite to Support the Naming of Phosphorus-based Compounds, Jul. 4-9, 2004, ICPC 2004 (16th International Conference on Phosphorus Chemistry), Birmingham, UK

M. Kvasha, D. Mityushev, B. Lefebvre, A. Moser and A.J. Williams, Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage, Jul. 4-9, 2004, ICPC 2004 (16th International Conference on Phosphorus Chemistry), Birmingham, UK

A.J. Williams, Automation Server and Web Librarian, Jun. 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA

G.E. Martin and A.J. Williams, Avoiding Fortuitous Serendipity – Using 15N NMR Prediction as a tool for 1H-15N Heteronucleus Shift Correlation Experiments, Apr. 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA

B. Lefebvre, A.J. Williams and S. Golotvin, Quanalyst: Visualizing Relationships between Spectral Properties in NMR Data Series, Mar. 1-2, 2004, 1st International Meeting on NMR and Quantitative Analysis, Stockholm, Sweden

A. Bogomolov, M. Hachey and A.J Williams, Software for Interactive Curve Resolution using SIMPLISMA, Feb. 16-20, 2004, WSC-3, Pushkinskie Gory, Russia

2005

A.J. Williams, Extracting knowledge and delivering data: From the analytical laboratory to the chemist’s desktop using web-enabled technologies. 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005, CINF-016.

A.J. Williams,. Battling the data avalanche: A chemical data management solution for the start-up company. 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005, CINF-016.

K. A. Blinov, N. I. Larin, A. J. Williams, K. A. Mills, and G. E. Martin, Unsymmetrical Covariance Processing of COSY or TOCSY and HSQC NMR Data to Obtain the Equivalent of HSQC-COSY and HSQC-TOCSY Spectra, SMASH, 2005, Verona, Italy, September 25, 2005.

G.E. Martin and A.J. Williams, Acquiring 1H-15N Heteronuclear Shift Correlation Data, Oct. 18-20, 2005, EUM 2005, Obernai, France

G.E. Martin, D. Erdman, K. Blinov, A. Moser and A.J. Williams, Adventures with Structure Elucidator, Oct. 18-20, 2005, EUM 2005, Obernai, France

G.E. Martin, K.A. Blinov, N. Larin, M. Kvasha, A. Moser and A.J. Williams, M. Zell and K. Mills, Indirect Covariance NMR Spectroscopy, Oct. 18-20, 2005, EUM 2005, Obernai, France

M. O’Neil-Johnson, S. Tennant, A.J. Williams and R. Sasaki, When Should Computer-Assisted Structure Elucidation be Considered? Sept. 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy

M. O’Neil-Johnson, S. Tennant, A.J. Williams and R. Sasaki, When Should Computer-Assisted Structure Elucidation be Considered? Jul. 23 – 27, 2005, 46th Annual Meeting of the American Society of Pharmacognosy, Oregon State University, Corvallis, Oregon, USA

M. Kvasha, D. Mityushev, B. Lefebvre, A. Moser and A.J. Williams, Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage, Apr. 10-15, 2005, ENC 2005 Seminar, Providence, RI, USA

M. Boruta, M. Hachey and A.J. Williams, Spectrum-Structure Correlation in Infrared and Raman Spectroscopy, a Corporate Resource, Feb. 28 – Mar. 4, 2005, Pittcon 2005, Orlando, FL, USA

2006

A.J. Williams, Iterative Steps Toward Automated Structural Analysis: Progress to Data and the Hurdles to Success, October 17 – 19, 2006, 7th Annual European Users’ Meeting, Obernai, France

S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams, and T.D. Spitzer, Automated Evaluation of a Chemical Structure with Only 1D 1H and 2D 1H-13C HSQC, September 10-13, 2006, ACD/Labs SMASH 2006 Seminar, Burlington, VT
Y.D. Smurnyy, K.A. Blinov, B.A. Lefebvre and A.J. Williams, The Effect of Structure Description Schemes on Chemical Shift Prediction by Incremental and Neural Network Approaches,  September 10-13, 2006, ACD/Labs SMASH 2006 Seminar, Burlington, VT

S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams, and T.D. Spitzer, Automated Evaluation of a Chemical Structure with only 1D 1H and 2D 1H-13C HSQC, April 27, 2006, ACD/Labs ENC 2006, Pacific Grove, CA, USA

Y.D. Smurnyy, K.A. Blinov, B.A. Lefebvre and A.J. Williams, The Effect of Structure Description Schemes on Chemical Shift Prediction by Incremental and Neural Network Approaches, April 27, 2006, ACD/Labs ENC 2006, Pacific Grove, CA, USA

M. O’Neil-Johnson, S. Tennant, A.J. Williams and R. Sasaki, When Should Computer-Assisted Structure Elucidation be Considered? April 23, 2006, ACD/Labs ENC 2006 Academia Seminar, Pacific Grove, CA, USA

G.E. Martin, M. Zell, K.A. Mills, K.A. Blinov, N.I. Larin, M.P. Kvasha and A.J. Williams, Indirect Covariance NMR Spectroscopy, January 19, 2006, ACD/Labs NJ NMR Meeting, New Brunswick, NJ

2007

G. E. Martin, K. A. Blinov, and A. J. Williams, Unsymmetrical Indirect Covariance NMR, Experimental NMR Conference, Daytona, FL, April 23, 2007.

G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, NMR Outside of the Box: Unsymmetrical Indirect Covariance NMR Methods, 48th Annual Meeting of the American Society of Pharmacognosy, Portland, Maine, July 14-18, 2007, paper O16.

G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov, and A. J. Williams, NMR Outside of the Box:  Applications of Indirect and Unsymmetrical Indirect Covariance NMR Processing Methods, NJ NMR Discussion Group, Iselin, NJ, September 20, 2007.

G.M. Rishton, K. LaBonte, A.J. Williams, K. Kassam, Karim, E. Kolovanov, Computational approaches to the prediction of blood-brain barrier permeability: Comparative analysis of CNS drugs vs. the secretase inhibitors for Alzheimer’s disease. 233rd ACS National Meeting, Chicago, IL, United States, March 25-29, (2007)

R.R. Sasaki, S.S. Golotvin, B.A. Lefebvre, A.J. Williams, R.D. Rutkowske and T.D. Spitzer, Validating Automated Structure Confirmation in a Blind Study, September 16, 2007, ACD/Labs SMASH 2007 Seminar, Chamonix Mont-Blanc, France

B.A. Lefebvre, Y.D. Smurnyy, K.A. Blinov, M.E. Elyashberg and A.J. Williams, NMR Chemical Shift Prediction by Atomic Increment Based Algorithms, September 16, 2007, ACD/Labs SMASH 2007 Seminar, Chamonix Mont-Blanc, France

B.A. Lefebvre, Y.D. Smurnyy, K.A. Blinov, M.E. Elyashberg and A.J. Williams, NMR Chemical Shift Prediction by Atomic Increment Based Algorithms, April 22, 2007, ACD/Labs ENC 2007 Seminar, Daytona Beach, FL

R.R. Sasaki, S.S. Golotvin, B.A. Lefebvre, and A.J. Williams, Validating Automated Structure Confirmation in a Blind Study, April 22, 2007, ACD/Labs ENC 2007 Seminar, Daytona Beach, FL

G.E. Martin, K.A. Blinov, and A.J. Williams, NMR Outside of the Box: Unsymmetrical Indirect Covariance, April 22, 2007, ACD/Labs ENC 2007 Seminar, Daytona Beach, FL

2008

B. D. Hilton, G. E. Martin, K. A. Blinov, and A. J. Williams, Covariance NMR Processing: Fundamentals, Applications, and Challenges, SMASH NMR Meeting, Santa Fe, NM, September, 2008.

G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Covariance NMR Processing: Fundamentals, Applications, and Challenges, Eastern Analytical Symposium, New Brunswick, NJ, November 2008.

P.A. Johnson, J. Law, Z. Zsoldos, A. Simon and A.J. Williams,  A new, automated retrosynthetic search engine: ARChem.  236th ACS National Meeting, Philadelphia, PA, United States, August 17-21 2008

K.A. Blinov, Y. Smurnyy, T. Churanova, and M. Elyashberg, B.E. Lefebvre and A.J. Williams, An Efficient Incremental Scheme for 15N, 19F, and 31P Chemical Shift Prediction, March 9–14, 2008, ENC 2008, Pacific Grove, CA

A.J. Williams, Using text-mining and crowdsourced curation to build a structure centric community for chemists. Invited Presentation. 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008

A.J. Williams, ChemSpider: Building a structure-centric community for chemists.  Invited Presentation. 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008  (2008)

B. D. Hilton, G. E. Martin, K. A. Blinov, and A. J. Williams, Covariance NMR Processing: Fundamentals, Applications, and Challenges, Eastern Analytical Symposium. NJ, November, 2008.

2009

A.J. Williams, Crowdsourcing , Collaborations and Text Mining in a World of Open Chemistry, Conference on Semantics in Healthcare and Life Sciences, Cambridge, MA, United States, February 25-27 (2009)

A.J. Williams, Cleaning up chemistry for the pharma industry: delivering a flexible platform for interrogating the FDA DailyMed website. 237th ACS National Meeting, Salt Lake City, UT, United States, March 22-26, 2009 (2009)

A.J. Williams, Going a Mile InChI by InChI – Enabling Online Chemistry at ChemSpider, 237th ACS National Meeting, Salt Lake City, UT, United States, March 22-26, 2009 (2009)

A. J. Williams, Text Mining for Chemistry and Building a Public Platform for Document Markup, 237th ACS National Meeting, Salt Lake City, UT, United States, March 22-26, 2009 (2009)

A. J. Williams, Crowdsourcing , Collaborations and Text Mining in a World of Open Chemistry, Bio-IT Meeting, Boston, MA, United States, April 20-22 (2009)

A.J. Williams, ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemistry, Nature Publishing Group, New York, NY, United States May 7 (2009)

A.J. Williams, ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemistry, Triangle Chromatography Discussion Group, Raleigh, NC, United States, May 21 (2009)

A. J. Williams, ChemSpider: Building a Knowledge-Based Community for Chemists Using Social and Data Networking Technologies. 238th ACS National Meeting, Washington, DC, United States, August 16-20 (2009)

A. J. Williams, Building an integrated system for chemistry markup and online publishing integrated to online chemistry resources. 238th ACS National Meeting, Washington, DC, United States, August 16-20 (2009)

A. J. Williams, Oops and Downs of Resolving InChIs For the Chemistry Community. 238th ACS National Meeting, Washington, DC, United States, August 16-20 (2009)

A.J. Williams and V. Tkachenko, Enabling the World of Internet Based Chemistry Through ChemSpider, Bryn Mawr, PA, United States October 13-136 (2009)

A. J. Williams, Navigating the Complex Web of Chemistry Using ChemSpider. ACS NorthEast Regional Meeting, Hartford, CT, United States, October 7-10 (2009)

A.J. Williams, Navigating the Complex Web of Chemistry Using ChemSpider, Microsoft eScience Conference. Pittsburg, PA, United States, October 15-17 (2009)

A.J. Williams, How Internet Resources Are Providing a Collaborative Community for Chemistry, ICIC Meeting, Sitges, Spain, October 18-21 (2009)

A.J. Williams, Connecting Chemists to the Internet Through ChemSpider, RSC General Assembly, Birmingham, UK, November (2009). Invited Speaker.

A. J. Williams, Why Chemistry and the Web Will Benefit from a ChemSpider, University of Cambridge, Cambridge, UK, November (2009). Invited Speaker.

2010

A. J. Williams, Crowdsourced Chemistry – Why Online Chemistry Data Needs Your Help, ScienceOnline 2010, Research Triangle Park, North Carolina, January (2010)

A.J. Williams, ChemSpider: Collecting and Curating the World’s Chemistry with the Community, Science Commons NorthWest Symposium, Microsoft Research Center, Redmond, Washington, February (2010) Invited Speaker

A. J. Williams, ChemSpider: Connecting and Curating Chemistry via Crowdsourcing. Syngenta, Jealotts Hill, Bracknell, UK, March (2010) Invited Speaker

A. J. Williams, RSC ChemSpider – Managing and Integrating Chemistry on the Internet to Build Community for Chemists, Lawrence Berkeley National Laboratory, March (2010) Invited Speaker

A.J. Williams and V. Tkachenko, Chemistry in your hand. Using mobile devices to access public chemistry compound data, American Chemical Society Meeting, Boston, August (2010)

A.J. Williams, ChemSpider – is this the future of linked chemistry on the internet? Boston area group for informatics and modeling, Boston, August (2010). Invited Speaker.

Sean Ekins, A. J. Williams, Z. Zsoldos, A. Simon, O. Ravitz and V. Tkachenko, LASSO-ing potential pregnane X receptor agonists, American Chemical Society Meeting, Boston, August (2010)

A.J. Williams, ChemSpider – A Platform to Gather, Host and Integrate Structure Based Data Across the Web, New Horizons in Toxicity Prediction, 2nd International Lhasa Symposium (October 2010), Invited Speaker

A.J. Williams, ChemSpider -Connecting and Curating Online Chemistry Resources, European Bioinformatics Institute, November (2010), Invited Speaker

A.J. Williams, ChemSpider as a Platform for Crowd Participation in Curating Chemistry, Internation Digital Curation Conference, December (2010), Invited Speaker

I. Sushko, A.K. Pandey, S. Novotarskyi, R. Körner,  M. Rupp, W. Teetz, S. Brandmaier, A. Abdelaziz, V.V. Prokopenko, V.Y. Tanchuk, R. Todeschini, A. Varnek, G. Marcou, P. Ertl, V. Potemkin, M. Grishina, J. Gasteiger, I. I. Baskin, V.A. Palyulin, E.V. Radchenko, W.J. Welsh, V. Kholodovych, D. Chekmarev, A. Cherkasov, J. Aires-de-Sousa, Q.-Y. Zhang, A. Bender, F. Nigsch, L. Patiny, A.J. Williams and I.V. Tetko, Online Chemical Modeling Environment (OCHEM): Web Platform for Data Storage, Model Development and Publishing of Chemical Information. 6th German Conference on Chemoinformatics, GCC 2010, Goslar, Germany. 7-9 November 2010. Link

2011

A.J. Williams, ChemSpider: Connecting Chemistry & Mass Spectrometry on the Internet, Chemistry World Seminar, Burlington House, London, February 2011 Link

A.J. WIlliams, ChemSpider – The Vision and Challenges Associated with Building a Free Online Community Resource for Chemists, AstraZeneca, Goteborg, Sweden, February 2011 Link

A.J. Williams, V. Tkachenko and R. Kidd, Hosting a Compound Centric Community Resource for Chemistry Data, American Chemical Society Spring Meeting, CINF Session, Anaheim, March 2011 Link

A.J. Williams, How the Internet Has Weaved a Web of Interlinked Chemistry Data, American Chemical Society Spring Meeting, Anaheim, March 2011, Invited Speaker Link

A.J. Williams, ChemSpider as an environment for teaching chemistry, American Chemical Society Spring Meeting, Anaheim, March 2011,  Invited speaker Link

A.J. Williams, Sourcing High-Quality Online Data Resources for Computational Toxicology, Bio-IT World, Computational Toxicology Workshop 1, April 2011, Invited Speaker Link

J. Little, A.J. Williams and V. Tkachenko, Accurate Mass Measurements:  Identifying “Known Unknowns” using ChemSpider, American Society of Mass Spectrometry, June 2011, Poster

A.J. Williams, ChemSpider: Integrating and Curating Internet-Based Chemistry Resources to Serve Life Scientists, PharmSciFair, Prague, Czech Republic. Keynote Presentation and invited speaker, June 2011

A.J. Williams, Mobile Chemistry and “Generation App”, Infonortics ICIC 2011, Barcelona, October 2011, Invited Speaker
Patents

United States Patent  6,040,129

Godleski ,   et al.  March 21, 2000
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Photographic emulsion having an improved speed, photographic element containing said emulsion, and method
Abstract
A photographic emulsion comprising dispersed in a binder sensitized silver halide grains wherein the emulsion is sensitized from an organometallic compound of formula: wherein M is a metal selected from the group consisting of lead, tin, boron, bismuth and thallium, each R is independently an alkyl group, a cycloalkyl group, an aryl group, a heterocyclic group, an alkenyl group or a alkynyl group, each X is independently halogen, hydroxy, or alkoxy, n is 1 to 4 and m is 0 to 3, with the proviso that when M is lead or tin, n is 1 to 4 and m+n is 4, when M is boron or bismuth, n is 1 to 3 and m+n is 3 and when M is thallium, either n is 1 and m is 0, or n is 1 to 3 and n+m is 3.
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Inventors:  Godleski; Stephen A. (Fairport, NY), Dickinson; David A. (Brockport, NY), Williams; Antony J. (West Henrietta, NY)
Assignee: Eastman Kodak Company (Rochester, NY)
Appl. No.:  09/288,900
Filed:  April 9, 1999

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United States Patent  5,576,432

Lok ,   et al.  November 19, 1996
________________________________________
Process for the manufacture of dihydropyrimidines
Abstract
A process of preparing a dihydropyrimidine compound of the structure (I): I wherein R.sup.1 and R.sup.2 are bonded together to form an aromatic or heterocyclic ring, which may be substituted or unsubstituted, or are individually selected from the group consisting of hydrogen, or a substituted or unsubstituted aliphatic, carbocyclic, or heterocyclic group; R.sup.3, R.sup.4 and R.sup.5 are individually selected from the group consisting of hydrogen or a substituted or unsubstituted aliphatic, carbocyclic or heterocyclic group; and X represents the atoms necessary to form a 5 or 6 membered heterocyclic ring, and is selected from the group consisting of oxygen, sulfur, selenium, II wherein R.sup.6, R.sup.7, and R.sup.8 are individually selected from the group consisting of a substituted or unsubstituted aliphatic, carbocyclic or heterocyclic group; comprising combining a compound (A) of the structure: ##STR3## wherein X, R.sup.1, R.sup.2, R.sup.3, R.sup.4, R.sup.5, R.sup.6, R.sup.7, and R.sup.8 are as previously defined, with a catalytic amount of a Group 11 or 12 metal cation catalyst at a temperature of less than about 50.degree. C. and in the presence of an organic solvent, to form compound (I).

________________________________________
Inventors:  Lok; Roger (Rochester, NY), Williams; Antony J. (Rochester, NY)
Assignee: Eastman Kodak Company (Rochester, NY)
Appl. No.:  08/363,148
Filed:  December 23, 1994