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Nucleic Acids Research 2006 34(Web Server issue):W738-W744; doi:10.1093/nar/gkl065
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© The Author 2006. Published by Oxford University Press. All rights reserved
The online version of this article has been published under an open access model. Users are entitled to use, reproduce, disseminate, or display the open access version of this article for non-commercial purposes provided that: the original authorship is properly and fully attributed; the Journal and Oxford University Press are attributed as the original place of publication with the correct citation details given; if an article is subsequently reproduced or disseminated not in its entirety but only in part or as a derivative work this must be clearly indicated. For commercial re-use, please contact journals.permissions@oxfordjournals.org

Article

FAF-Drugs: free ADME/tox filtering of compound collections

Maria A. Miteva, Stephanie Violas, Matthieu Montes, David Gomez1, Pierre Tuffery1 and Bruno O. Villoutreix*

Inserm U648, Paris 5 University 45 rue des Sts Peres, 75006 Paris, France 1 INSERM U726, EBGM, University Paris 7 France

*To whom correspondence should be addressed. Tel: +33 (0)1 42 86 20 67; Fax: +33 (0)1 42 86 20 65; Email: bruno.villoutreix{at}univ-paris5.fr

Received February 8, 2006. Revised February 22, 2006. Accepted March 1, 2006.

In silico screening based on the structures of the ligands or of the receptors has become an essential tool to facilitate the drug discovery process but compound collections are needed to carry out such in silico experiments. It has been recognized that absorption, distribution, metabolism, excretion and toxicity (ADME/tox) are key properties that need to be considered early on, even during the database preparation stage. FAF-Drugs is an online service based on Frowns (a chemoinformatics toolkit) that allows users to process their own compound collections via simple ADME/Tox filtering rules such as molecular weight, polar surface area, logP or number of rotatable bonds. SMILES (Simplified Molecular Input Line Entry System), CANSMILES (canonical smiles) or SDF (structure data file) files are required as input and molecules that pass or do not pass the filters are sent back in CANSMILES format. This service should thus help scientists engaging in drug discovery campaigns. Other utilities and several compound collections suitable for in silico screening are available at our site. FAF-Drugs can be accessed at http://bioserv.rpbs.jussieu.fr/FAFDrugs.html.

The authors wish it to be known that, in their opinion, the first two authors should be regarded as joint First Authors


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