title: 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.
authors.affiliation: Inserm U648, Paris 5 University, 45 rue des Sts Peres, 75006 Paris, France.
authors.forename: Maria A
authors.initials: MA
authors.lastname: Miteva
authors.forename: Stephanie
authors.initials: S
authors.lastname: Violas
authors.forename: Matthieu
authors.initials: M
authors.lastname: Montes
authors.forename: David
authors.initials: D
authors.lastname: Gomez
authors.forename: Pierre
authors.initials: P
authors.lastname: Tuffery
authors.forename: Bruno O
authors.initials: BO
authors.lastname: Villoutreix
mesh_terms: D015195:Drug Design; D064420:Drug-Related Side Effects and Adverse Reactions; D020407:Internet; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010599:Pharmacokinetics; D012984:Software; D014584:User-Computer Interface
chemical_list: D004364:Pharmaceutical Preparations