Free online resources:Layout 1 14/1/10 19:53 Page 39
Cheminformatics
drug discovery vision then it is perhaps related to and book chapters as well as edited three books on Continued from page 38
having the molecules in a database but not physi- computational applications in pharmaceutical
cally having free access to them for testing. So, the R&D and computational toxicology. His areas of
33 Ekins, S and Williams, AJ
(2009). Precompetitive
next big step will be how to make the physical interest are in vitro and computational
Preclinical ADME/Tox Data: Set
molecules more widely available to all, by making ADME/Tox, systems biology, cheminformatics and
It Free on The Web to
them on demand or a centralised storage facility computer-aided drug discovery. Facilitate Computational
funded by the NIH etc, a topic which is outside
Model Building to Assist Drug
the scope of this article but worth considering.
Development. Lab on a Chip in
Press.
34 Hunter, AJ (2008). The
Conflicts of interest statement
Innovative Medicines Initiative:
Sean Ekins consults for Collaborative Drug a pre-competitive initiative to
Discovery Inc and is on the advisory board for
enhance the biomedical
AssayDepot. Antony J. Williams and Valery
science base of Europe to
expedite the development of
Tkachenko are employed by the Royal Society of
new medicines for patients.
Chemistry which owns ChemSpider and associated
Drug Discov Today 13 (9-10),
technologies. Alexander Tropsha and Chris 371-373.
Lipinski have no conflicts of interest. DDW
35 Barnes, MR et al (2009).
Lowering industry firewalls:
pre-competitive informatics
initiatives in drug discovery.
Dr Antony Williams is Vice-President, Strategic
Nat Rev Drug Discov 8 (9),
development, for ChemSpider at the Royal Society 701-708.
of Chemistry. He has authored more than 100 peer
36 Bingham, A and Ekins, S
reviewed papers and book chapters on NMR, pre-
(2009). Competitive
Collaboration in the
dictive ADME methods, internet-based tools,
Pharmaceutical and
crowd-sourcing and database curation. He is an
Biotechnology Industry. Drug
active blogger and participant in the internet chem- Disc Today Submitted.
istry network.
37 Judson, R et al (2009). The
toxicity data landscape for
environmental chemicals.
Valery Tkachenko is Chief Technical Officer for
Environ Health Perspect 117
ChemSpider at the Royal Society of Chemistry. He
(5), 685-695.
was intimately involved with the development of 38 Dix, DJ et al (2007). The
the PubChem platform during his time with NIH
ToxCast program for
and has been involved with the development of
prioritizing toxicity testing of
environmental chemicals.
enterprise level web-based software applications
Toxicol Sci 95 (1), 5-12.
for the Life Sciences for well over a decade.
39 Dutta, S et al (2008). Data
deposition and annotation at
Dr Christopher Lipinski is a Scientific Advisor to
the worldwide protein data
Melior Discovery. An ACS, AAPS and SBS mem-
bank. Methods Mol Biol 426,
81-101.
ber, he is author of the ‘rule of five’, a member of
the ACS ‘Medicinal Chemistry Hall of Fame’ and
winner of multiple awards. An adjunct professor at
UMass Amherst, he has 235 publications and invit-
ed presentations and 17 issued US patents.
Professor Alexander Tropsha is K.H. Lee
Distinguished Professor and Chair of the Division
of Medicinal Chemistry and Natural Products in
the Eshelman School of Pharmacy, UNC-Chapel
Hill. His research interests are in the areas of
Computer-Assisted Drug Design, Computational
Toxicology, Cheminformatics, and Structural
Bioinformatics.
Dr Sean Ekins is a Computational Chemist and
has authored more than 130 peer reviewed papers
Drug Discovery World Winter 2009/10 39
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