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

Abstract:

: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.

journal_name

Nucleic Acids Res

journal_title

Nucleic acids research

authors

Miteva MA,Violas S,Montes M,Gomez D,Tuffery P,Villoutreix BO

doi

10.1093/nar/gkl065

subject

Has Abstract

pub_date

2006-07-01 00:00:00

pages

W738-44

issue

Web Server issue

eissn

0305-1048

issn

1362-4962

pii

34/suppl_2/W738

journal_volume

34

pub_type

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