Publications

Screengrab from Google Scholar Citations on January 14 2017.

Google Scholar Citations Jan 14 2017



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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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) Link
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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
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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
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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
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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
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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
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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

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

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

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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
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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)

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

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

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

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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
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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) Link

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

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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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

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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
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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
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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
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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      Submitted Publication
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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    Submitted Publication
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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
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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    Submitted Publication
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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
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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
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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   Submitted Version
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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
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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
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80. A.J. Williams, A perspective of Publicly Accessible/Open Access Chemistry Databases, Drug Discovery Today, 13(11/12), 502-506, (2008) Link
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81. A.J. Williams, Internet-based tools for communication and collaboration in chemistry, Drug Discovery Today, 13(11/12), 495-501, (2008) Link
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82. A.J. Williams, Public Chemical Compound Databases, Current Opinions in Drug Discovery, 11(3), 393-404, (2008) Link

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

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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  Submitted Publication
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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   Submitted Publication
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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     Submitted Publication
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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    Submitted Publication     Supplementary Information
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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      Submitted Publication
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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
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93.  M.E. Elyashberg, K.A. Blinov, S. Molodtsov, Y. Smurnyy, A.J. Williams and T. Churanova,   Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist’s dream, Journal of Cheminformatics 2009, 1:3  Link      Submitted Publication
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2010
94. 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    Submitted Publication
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95. 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 Link

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96. 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    Submitted Publication      Supplementary Info
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97. S. Ekins and A. J. Williams, Reaching Out To Collaborators: Crowdsourcing for Pharmaceutical Research, Editorial, 2010 Link   Submitted Publication
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98. 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    Submitted Publication
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99. 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    Submitted Publication
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100. H. E. Pence and A. J. Williams, ChemSpider: An Online Chemical Information Resource, J. Chem. Educ., 2010, 87 (11), 1123–1124 Link
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101. 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 Link
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102. 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      Submitted Publication
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103. 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
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104. 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    Submitted Publication
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105. 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   Submitted Publication
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106. 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
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2011
107. 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    Submitted Publication
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108. 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     Submitted Publication
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109. A Quality Alert and Call for Improved Curation of Public Chemistry Databases, A.J. Williams and S.Ekins, Drug Discovery Today, Link
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110. Mobilizing Chemistry in the World of Drug Discovery, A.J. Williams, S. Ekins, R. Apodaca, A.Clark and J. Jack, Drug Discovery Today, 16:928-939 Submitted Publication
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111. Finding Promiscuous Old Drugs for New Uses, A.J. Williams and S.Ekins, Pharm. Research, May 2011, Link
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2012
112. Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider, J Little, A.J. Williams, V Tkachenko, A Pshenichnov, Journal of the American Society of Mass Spectrometry 23 (1), 179-185   Link
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113. Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration, S. Ekins, A.M. Clark, A.J. Williams, Molecular Informatics 31 (8), 585-597, 2012 Link     Submitted Publication
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114. Redefining Cheminformatics with Intuitive Collaborative Mobile Apps, A.M. Clark, S. Ekins, A.J. Williams, Molecular Informatics 31 (8), 569-584, 2012 Link
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115. Open PHACTS: Semantic interoperability for drug discovery, A.J. Williams, L. Harland, P. Groth, S. Pettifer, C. Chichester, E.L. Willighagen, Drug Discovery Today. Volume 17(21-22), 1188–1198,  2012 Link
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116. Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation, A.J. Williams, S. Ekins, V. Tkachenko, Drug discovery today, 5, 2012 Link    Submitted Publication
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117. Disruptive Strategies for Removing Drug Discovery Bottlenecks, S. Ekins, C.L. Waller, M.P. Bradley, A.J. Williams, Nature Publishing Group, 2012 Link      Submitted PublicationAltMetrics Analytics

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118. Blind trials of computer-assisted structure elucidation software, A. Moser, M.E. Elyashberg, A.J. Williams, K.A. Blinov, J.C. DiMartino, Journal of Cheminformatics, 4(5), 2012 Link
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119. Elucidating ‘undecipherable’ chemical structures using computer‐assisted structure elucidation approaches, M. Elyashberg, K. Blinov, S. Molodtsov, A.J. Williams, Magnetic Resonance in Chemistry, Volume 50(1), 22–27, 2012 Link     Submitted Publication
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120. Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models, A.J. Williams, J. Wilbanks and S. Ekins, PLOS Computational Biology, 8(9), e1002706, 2012 Link    Submitted Publication
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121. Applying Linked Data Approaches to Pharmacology: Architectural Decisions and Implementation, A.J.G. Gray, P. Groth, A. Loizou, S. Askjaer, C. Brenninkmeijer, K. Burger, C. Chichester, C.T. Evelo, C. Goble, L. Harland, S. Pettifer, M. Thompson, A. Waagmeester, A.J. Williams Link

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122. Annotating Human P‐Glycoprotein Bioassay Data, B.Zdrazil, M. Pinto, P. Vasanthanathan, A.J. Williams, L. Zander Balderud, O. Engkvist, C. Chichester, A. Hersey, J.P Overington, G.F. Ecker, Molecular Informatics, 31(8), 599-609, 2012 Link
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123. Scientific Lenses over Linked Data: An approach to support task specific views of the data. A vision., C. Brenninkmeijer, C. Evelo, C. Goble, A.J.G. Gray, P. Groth, S. Pettifer, R. Stevens, A. J. Williams, E. Willighagen, Proceedings of 2nd International Workshop on Linked Science 2012—Tackling Big Data, December 2012 Link

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124. Four disruptive strategies for removing drug discovery bottleneck, S. Ekins, C.L. Waller, M.P. Bradley, A.M. Clarke and A.J. Williams, Drug Discovery Today. 2013 Mar;18(5-6):265-71. doi: 10.1016/j.drudis.2012.10.007     Link
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125. LASSO-ing Potential Nuclear Receptor Agonists and Antagonists,  S. Ekins, M.R. Goldsmith , A. Simon, Z. Zsoldos, O. Ravitz, and A. J. Williams, Journal of Computational Medicine, Volume 2013 (2013), Article ID 513537 http://www.hindawi.com/journals/jcm/2013/513537/” target=”_blank”>Link
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126. A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi, K.Ø. Hanssen, B. Schuler, A.J. Williams, T.B. Demissie, E. Hansen, J.H. Andersen, J. Svenson, K. Blinov, M. Repisky, F. Mohn, G. Meyer, J-S. Svendsen, K. Ruud, M.E. Elyashberg, L. Gross, M. Jaspars, and J. Isaksson, Angewandte Chemie, 51(49), 12238–12241, December 2012, doi:10.1002/anie.201203960 Link
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127. The Impact of Dispensing Processes on Biological Assays Determined by Computational and Statistical Analyses, PLoS ONE 8(5): e62325. S. Ekins, J. Olechno and A.J. Williams Link
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128. Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates, C. Southan, A.J. Williams and S. Ekins, Drug Discovery Today, 18(1-2):58-70, January 2013,  http://dx.doi.org/10.1016/j.drudis.2012.11.005     Submitted Publication
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129. Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses,  S. Ekins, A.M.Clark and A.J. Williams, ACS Sustainable Chem. Eng., 2013, 1 (1), pp 8–13, http://pubs.acs.org/doi/abs/10.1021/sc3000509      Submitted Publication
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130. Structure Revision of Asperjinone using Computer-Assisted Structure Elucidation (CASE) Methods, M.E. Elyashberg, K. Blinov, S. Molodstov and A.J. Williams, J. Nat. Prod. 2012 http://pubs.acs.org/doi/abs/10.1021/np300218g      Submitted Publication
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131.  Cheminformatics workflows using mobile apps, A. Clark, A.J. Williams and S. Ekins, Chem-Bio Informatic Journal, Vol. 13, pp.1-18 (2013) http://dx.doi.org/10.1273/cbij.13.1
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132. S Ekins, A.J. Williams, Curing TB with Open Science, Tuberculosis, 2013 http://dx.doi.org/10.1016/j.tube.2013.10.002
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133. Kamal Azzaoui, Edgar Jacoby, Stefan Senger, Emiliano Cuadrado Rodríguez, Mabel Loza, Barbara Zdrazil, Marta Pinto, A.J. Williams, Victor de la Torre, Jordi Mestres, Manuel Pastor, Olivier Taboureau, Matthias Rarey, Christine Chichester, Steve Pettifer, Niklas Blomberg, Lee Harland, Bryn Williams-Jones, Gerhard F. Ecker, Scientific competency questions as the basis for semantically enriched open pharmacological space development, Drug Discovery Today, 18(17–18):843–852, 2013    Link
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134. Egon L Willighagen, Andra Waagmeester, Ola Spjuth, Peter Ansell, A.J. Williams, Valery Tkachenko, Janna Hastings, Bin Chen and David J Wild, The ChEMBL database as linked open data, Journal of Cheminformatics 2013, 5:23    Link
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135. Carole Goble, Alasdair JG Gray, Lee Harland, Karen Karapetyan, Antonis Loizou, Ivan Mikhailov, Yrjänä Rankka, Stefan Senger, Valery Tkachenko, A.J. Williams, Egon L Willighagen, Incorporating Commercial and Private Data into an Open Linked Data Platform for Drug Discovery, The Semantic Web–ISWC 2013, 65-80      Link
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2014
136. Alasdair J.G. Gray, Paul Groth, Antonis Loizou, Sune Askjaer, Christian Brenninkmeijer, Kees Burger, Christine Chichester, Chris T. Evelo, Carole Goble, Lee Harland, Steve Pettifer, Marie Thompson, Andre Waagmeester and A.J. Williams, Applying Linked Data Approaches to Pharmacology: Architectural Decisions and Implementation, Semantic Web, 5(2), 101-113, 2014 doi: 10.3233/SW-2012-0088       Link
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137. Sean Ekins, Richard Pottorf, Robert C. Reynolds, A.J. Williams, Alex M. Clark, and Joel S. Freundlich, Looking Back To The Future: Predicting In vivo Efficacy of Small Molecules Versus mycobacterium tuberculosis, J. Chem. Inf. Model., 54 (4), pp 1070–1082, 2014, DOI: 10.1021/ci500077v   Link
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138. Scientific lenses to support multiple views over linked chemistry data, Colin Batchelor, Christian Brenninkmeijer, Christine Chichester, Mark Davies, Daniela Digles, Ian Dunlop, Chris T Evelo, Anna Gaulton, Carole Goble, Alasdair J G Gray, Paul Groth, Lee Harland, Karen Karapetyan, Antonis Loizou, John P Overington, Steve Pettifer, Jon Steele, Robert Stevens, Valery Tkachenko, Andra Waagmeester, A.J Williams, and Egon L Willighagen, ISWC 2014, Lecture Notes in Computer Science Volume 8796, 2014, pp 98-113 Link
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139. The Royal Society of Chemistry and the Delivery of Chemistry Data Repositories for the Community, A.J. Williams and V. Tkachenko, Journal of Computer Aided Molecular Design, Journal of Computer-Aided Molecular Design, Journal of Computer-Aided Molecular Design, 28, Issue 10, pp 1023-1030, 2014 Link
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2015
140. The parallel worlds of open, public and commercial  bioactive chemistry data, C. Lipinski, N. Litterman, C. Southan, A.J. Williams, A. Clark and S. Ekins, Journal of Medicinal Chemistry,  58 (5), pp 2068–2076, 2015 Link
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141. The synthesis and STM / AFM imaging of ‘Olympicene’ benzo[cd]pyrenes, A. Mistry, B. Moreton, B. Schuler, F. Mohn, G.Meyer, L. Gross, G. Costantini, A.J. Williams and D.J. Fox, Chemistry, A European Journal, 21(5), pp. 2011–2018, 2015, Link
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142. ChemTrove: Enabling a generic ELN to support Chemistry through the use of transferable plug-ins and online data sources, A.E. Day, S.J. Coles, C.L. Bird, J.G. Frey, R.J. Whitby, V. Tkachenko and A.J. Williams, Journal of Chemical Information and Modeling, 55(3), pp 501–509, 2015, Link
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143. Drug Discovery Today, Thematic Issue: From chemistry to biology database curation, Guest Editor: A.J. Williams, DOI:10.1016/j.ddtec.2015.02.001, Link
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144. Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data, A.M. Clark, A.J. Williams and S. Ekins, Journal of Cheminformatics, 7:9, 2015, DOI:10.1186/s13321-015-0057-7 Link
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145. The Chemical Validation and Standardization Platform (CVSP). Large-scale automated validation of chemical structure datasets, K. Karapetyan, A.J. Williams, C. Batchelor, D. Sharpe and V. Tkachenko, Journal of Cheminformatics 2015, 7:30  DOI:10.1186/s13321-015-0072-8 Link
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146. Turning spiroketals inside-out: a rearrangement triggered by an enol ether epoxidation, C. Lorenc, J. Saurí, A. Moser, A. V. Buevich, A.J. Williams, T. Williamson, G.E. Martin and M.W. Peczuh, ChemistryOpen DOI: 10.1002/open.201500122 Link
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147. Dereplication of Natural Products Using Minimal NMR Data Inputs, R.B. Williams, M. O’Neil-Johnson, A.J. Williams, P. Wheeler, R. Pol and A. Moser, Organic and Biomolecular Chemistry, 2015, 13, 9957-9962 DOI: 10.1039/C5OB01713K, Link
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148. Ambiguity of non-systematic chemical identifiers within and between small-molecule databases, S. A. Akhondi, S. Muresan, A.J. Williams, J.A. Kors,  Journal of Cheminformatics, 2015, 7:54  doi:10.1186/s13321-015-0102-6, Link
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2016
149. Linking High Resolution Mass Spectrometry Data with Exposure and Toxicity Forecasts to Advance High-Throughput Environmental Monitoring, J. Sobus, J.E Rager, M.J Strynar, S. Liang; R.L McMahen; A.M Richard, C.M Grulke, J.F Wambaugh, K.K Isaacs, R.J. Judson and A.J Williams, Environmental International, Volume 88, 2016, 269–280, doi: 10.1016/j.envint.2015.12.008 Link

150. Big Data and Chemical Education, H.E. Pence and A.J. Williams, J. Chem. Educ., doi: 10.1021/acs.jchemed.5b00524 Link 
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151. The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS, I.V. Tetko, D.M. Lowe and A.J. Williams, Journal of Cheminformatics 2016, 8:2  doi:10.1186/s13321-016-0113-y Link
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152. Open drug discovery for the Zika virus, S. EkinsD. Mietchen, M. Coffee, T. Stratton, J. Freundlich, L. Freitas-Junior, E. Muratov, J. Siqueira-Neto, A.J. WilliamsC. Andrade, F1000 Research, Link
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153. Increasing the Reach and Impact of Your Publications, C. Rapple and A.J. Williams, Inform, February 2016, 27(2), Link

154. Programmatic Conversion of Crystal Structures into 3D Printable Files, V.F. Scalfani, A.J. Williams, V. Tkachenko, K. Karapetyan, A. Pshenichnov, R.M. Hanson, J.M. Liddie and J.E. Bara, Journal of Cheminformatics, 2016, 8:66 Article Type: Methodology Link
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155. The ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology, A.M. Richard,, R.S. Judson, K.A. Houck, C.M. Grulke, P. Volarath, I. Thillainadarajah, C. Yang, J. Rathman, M.T. Martin, J.F. Wambaugh, T.B. Knudsen, J. Kancherla, K. Mansouri, G. Patlewicz, A.J. Williams, S.B. Little, K.M. Crofton and Russell S. Thomas, Chem. Res. Toxicol., 2016, 29 (8), pp 1225–1251 Link
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156. Reaction: How Fuzzy Are the Lines between Academia and Industry? A.J. Williams, Cell Chem., Volume 1, Issue 2, p177–179, 11 August 2016, Link
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157. Mobile Apps for Green Chemistry, A.M. Clark, A.J. Williams, S. Ekins, Encyclopedia of Inorganic and Bioinorganic Chemistry, Link
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158. An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling, SAR and QSAR in Environmental Research, K. Mansouri, C.Grulke, R. Judson and A.J. Williams, SAR and QSAR in Environmental Research,Volume 27 2016 – Issue 11, Pages 911-937 Link
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159. Identifying “known unknowns” using the US EPA’s iCSS CompTox Dashboard, A.D. McEachran, J.R. Sobus and A.J. Williams, Analytical and BioAnalytical Chemistry, pp. 1-7, Link
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160. In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning, Q. Zang, K. Mansouri, A.J. Williams, R.S. Judson, D.G. Allen, W.M. Casey, and N.C. Kleinstreuer, J. Chem. Inf. Model., Link

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161. The Future of Chemical Information Is Now, A.J. Williams, H.E. Pence, Chemistry International, January 2017, De Gruyter, Link

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162. Weaver’s historic accessible collection of synthetic dyes: a cheminformatics analysis
Antony J. Williams, Denis Fourches, Nelson R. Vinueza, Melaine A. Kuenemann, Malgorzata Szymczyk, Yufei Chen, Nadia Sultana, David Hinks, Harold S. Freeman, Chemical Science, January 2017, Royal Society of Chemistry, Link

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163. Open Science for Identifying “Known Unknown” Chemicals, Emma L. Schymanski, Antony J. Williams, Environmental Science & Technology, May 2017, American Chemical Society (ACS), Link

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161. Advances on a Decision Analytic Approach to Exposure-Based Chemical Prioritization, M.D.Wood, K. Plourde, S. Larkin, P.P. Egeghy, A.J. Williams, V. Zemba, I. Linkov, and D. Vallero, submitted for publication to the Society for Risk Analysis

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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) Link

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 Link

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      Submitted Publication

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

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

23. H. Pence and A.J. Williams, The Mobile Chemistry Classroom Cooperative (MCCC), November 2012 Link

24. A.J. Williams, Editorial as Guest Editor, InChI: connecting and navigating chemistry, Journal of Cheminformatics, 4(33), December 2012, doi:10.1186/1758-2946-4-33 Link

25. J. Olechno, S. Ekins, A.J. Williams and M. Fischer-Colbrie, Direct Improvement With Direct Dilution, American Laboratory, Application Notes, August 2013 Link

26. A.J. Williams, The Royal Society of Chemistry – Serving the Diverse Needs of the Chemistry Community Through eScience Initiatives, IUPHAR News: International Union of Basic and Clinical Pharmacology, November 2013 Link

 

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   Submitted Publication

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 Submitted Publication

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 Link

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

11. A.J. Williams, ChemSpider: Integrating Structure-Based Resources Distributed across the Internet, Enhancing Learning with Online Resources, Social Networking, and Digital Libraries, Chapter 2, pp 23–39, DOI: 10.1021/bk-2010-1060.ch002 Link

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, 85-98, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams

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, 363-386, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams

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, 201-208, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams,

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, 491-518, Edited by Sean Ekins, Maggie A.Z. Hupcey  and Antony J. Williams,

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

18. Ligand-Based Modeling of Toxicity, Sean Ekins, Sandhya Kortagere, Matthew Krasowski, Antony J. Williams, Jim Xu, and Michael Zientek, Chapter 12, Drug Design Strategies: Quantitative Approaches Link

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  (Clifton, NJ), 929, 221, 2012 Link

20. A. Day, A.J. Williams, C. Batchelor, R. Kidd and V. Tkachenko Utilizing Open Source Software to Facilitate Communication of Chemistry at RSC, Published in Open source software in life science research: Practical solutions to common challenges in the pharmaceutical industry and beyond (Woodhead Publishing Series in Biomedicine), Editors: Lee Harland and Mark Forster ISBN 1 907568 97 2 Link

21. A.J. Williams, ChemSpider as a hub for online chemical information resources, Japanese Book regarding Toxicity Resources,    Submitted Publication

22. Edgar Jacoby, Kamal Azzaoui, Stefan Senger, Emiliano Cuadrado Rodríguez, Mabel Loza, Barbara Zdrazil, Marta Pinto, Antony J. Williams, Victor de la Torre, Jordi Mestres, Olivier Taboureau, Matthias Rarey, Gerhard F. Ecker, Scientific requirements for the next generation semantic web-based chemogenomics and systems chemical biology molecular information system OPS, Computational Chemogenomics, Pan Stanford Publishing (December, 2013), ISBN-10: 9814411396 Link

23. Grulke CM, Clark AM, Ekins S, Williams AJ, Morris C, Goldsmith MR, Mobile Modeling in the Molecular Sciences. McGraw-Hill Yearbook of Science & Technology, p229-233. (2013) Link

24. Chemical Education and the Practice of Science in the Dawn of the Social Semantic Web, Harry H. Pence, Antony J. Williams and Robert E. Belford, Submitted for publication to Chemistry Education: Best Practices, Innovative Strategies and New Technologies, Javier Garcia-Martinez, Elena Serrano-Torregrosa, Eds. Link

25.  “Covariance NMR”, as a chapter in Fast NMR Data Acquisition: Beyond the Fourier Tranform, K. A. Blinov, G. E. Martin, D. A. Snyder, and A. J. Williams, Submitted for publication. Eds. M. Mobli and J. Hoch, RSC Books, series editors: W. S. Price, B. Balcom, I. Furó, M. Kainosho, and M. Liu, London, 2014 Link

26. Applications of 1H-15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkaloid Chemistry, G.E. Martin and A.J. Williams, Annual Reports on NMR Spectroscopy, Volume 84, 2015, Pages 1–76, Link

27. Small-molecule Bioactivity Databases, S.E. Ekins, A.M. Clark, C. Southan, B.A. Bunin and A.J. Williams, Chapter 16, High Throughput Screening Methods: Evolution and Refinement, 2016, 344-371 Link

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, ISBN: 9780470638033, Wiley Link

3. Contemporary Computer Assisted Approaches to Molecular Structure Elucidation by Kirill Blinov, Mikhail Elyashberg and Antony J. Williams, ISBN: 978-1-84973-432-5 , Royal Society of Chemistry Link

4. Modern NMR Approaches for the Structure Elucidation of Natural Products PART 1 by Gary E. Martin, David Rovnyak and Antony J. Williams, Royal Society of Chemistry, http://pubs.rsc.org/en/content/ebook/978-1-84973-383-0 Link

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

6. Computer-based Structure Elucidation from Spectral Data: The Art of Solving Problems with ACD/Structure Elucidator, Mikhail E. Elyashberg and Antony J. Williams, Springer Link

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