Better compounds faster: The development and exploitation of a desktop predictive chemistry toolkit

Drug Discovery Today

Volumn 17, Issue 17-18, 2012, Pages 923-927

  Cumming, John G ^a   Winter, Jon ^a   Poirrette, Andrew ^a  

^a ASTRAZENECA   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AWARENESS; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; CURRICULUM; DATA ANALYSIS; DRUG DESIGN; DRUG INDUSTRY; FACTORIAL DESIGN; FUZZY SYSTEM; INFORMATION SCIENCE; PREDICTION; PROTEIN STRUCTURE; REVIEW; STRUCTURE ACTIVITY RELATION;

EID: 84865480351     PISSN: 13596446     EISSN: 18785832     Source Type: Journal    
DOI: 10.1016/j.drudis.2012.03.003     Document Type: Short Survey

References (22)

1. S. Andersson Making medicinal chemistry more effective - application of Lean Sigma to improve processes, speed and quality Drug Discov. Today 14 2009 598 604
2. Y.C. Martin What works and what does not: lessons from experience in a pharmaceutical company ChemInform 38 2007 1192 1200
3. J.G. Lombardino, and J.A. Lowe III The role of the medicinal chemist in drug discovery - then and now Nat. Rev. Drug Discov. 3 2004 853 862 (Pubitemid 39405946)
4. A.T. Plowright Hypothesis driven drug design: improving quality and effectiveness of the design-make-test-analyse cycle Drug Discov. Today 17 2012 56 62
5. P. Ertl Web-based cheminformatics tools deployed via corporate intranets Drug Discov. Today: Biosilico 2 2004 201 207 (Pubitemid 39349126)
6. D.K. Agrafiotis Advanced biological and chemical discovery (ABCD): centralizing discovery knowledge in an inherently decentralized world J. Chem. Inf. Model. 47 2007 1999 2014 (Pubitemid 350275069)
7. M.D. Brodney Project-focused activity and knowledge tracker: a unified data analysis, collaboration, and workflow tool for medicinal chemistry project teams J. Chem. Inf. Model. 49 2009 2639 2649
8. Z. Peng PGVL Hub: an integrated desktop tool for medicinal chemists to streamline design and synthesis of chemical libraries and singleton compounds Methods Mol. Biol. 685 2011 295 320
9. S.W. Muchmore Cheminformatic tools for medicinal chemists J. Med. Chem. 53 2010 4830 4841
10. Charifson, P.S. (2010) Tools & toolkits: a way of life. Presentation given at OpenEye J-CUP meeting: http://www.eyesopen.com/events/j-cup-1.
11. C. Steinbeck The Chemistry Development Kit (CDK): an open-source Java library for chemo- and bioinformatics J. Chem. Inf. Comput. Sci. 43 2003 493 500
12. M.T. Stahl Open-source software: not quite endsville Drug Discov. Today 10 2005 219 222 (Pubitemid 40222234)
13. W.L. DeLano The case for open-source software in drug discovery Drug Discov. Today 10 2005 213 217
14. M.J. Waring Matrix-based multiparameter optimisation of glucokinase activators: the discovery of AZD1092 Med. Chem. Commun. 2 2011 775 779
15. C. De Savi The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis Bioorg. Med. Chem. Lett. 21 2011 1376 1381
16. P.D. Leeson, and S.A. St-Gallay The influence of the 'organizational factor' on compound quality in drug discovery Nat. Rev. Drug Discov. 10 2011 749 765
17. M.-L. Lee DEGAS: sharing and tracking target compound ideas with external collaborators J. Chem. Inf. Model. 52 2012 278 284
18. A.J. Williams Mobile apps for chemistry in the world of drug discovery Drug Discov. Today 16 2011 928 939
19. A. Proffitt AstraZeneca invests in data discovery management Bio-IT World 2008 http://www.bio-itworld.com/BioIT-Article.aspx?id=78250
20. S. Muresan Making every SAR point count: the development of chemistry connect for the large-scale integration of structure and bioactivity data Drug Discov. Today 17 2011 1019 1030
21. D.J. Warner WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry J. Chem. Inf. Model. 50 2010 1350 1357
22. D.J. Wood Automated QSAR with a hierarchy of global and local models Mol Informatics 30 2011 960 972