I have been reviewing the publications that have been published in 2012 in collaboration with members of the RSC eScience team and other collaborators. It’s been a busy year and I am very lucky to be able to collaborate with such a group of excellent people.
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
Redefining Cheminformatics with Intuitive Collaborative Mobile Apps, A.M. Clark, S. Ekins, A.J. Williams, Molecular Informatics 31 (8), 569-584, 2012 Link
Open PHACTS: Semantic interoperability for drug discovery, A.J. Williams, L. Harland, P. Groth, S. Pettifer, C. Chichester, E.L. Willighagen, Drug Discovery Today. 2012 Link
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
Disruptive Strategies for Removing Drug Discovery Bottlenecks, S. Ekins, C.L. Waller, M.P. Bradley, A.J. Williams, Nature Publishing Group, 2012 Link
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
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
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
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
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
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
Four disruptive strategies for removing drug discovery bottleneck, S. Ekins, C.L. Waller, M.P. Bradley, A.M. Clarke and A.J. Williams, Link
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, Link
Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates, C. Southan, A.J. Williams and S. Ekins, Drug Discovery Today, http://dx.doi.org/10.1016/j.drudis.2012.11.005
Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses, S. Ekins, A.M.Clark and A.J. Williams, ACS Green Chemistry (publication accepted)
BOOK CHAPTERS
Automated Systematic Nomenclature Generation for Organic Compounds by Andrey Yerin and Antony J. Williams, Wiley Interdisciplinary Reviews of Computational Molecular Science. LINK
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
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
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 LINK