title: FAF-Drugs3: a web server for compound property calculation and chemical library design.
abstract: Drug attrition late in preclinical or clinical development is a serious economic problem in the field of drug discovery. These problems can be linked, in part, to the quality of the compound collections used during the hit generation stage and to the selection of compounds undergoing optimization. Here, we present FAF-Drugs3, a web server that can be used for drug discovery and chemical biology projects to help in preparing compound libraries and to assist decision-making during the hit selection/lead optimization phase. Since it was first described in 2006, FAF-Drugs has been significantly modified. The tool now applies an enhanced structure curation procedure, can filter or analyze molecules with user-defined or eight predefined physicochemical filters as well as with several simple ADMET (absorption, distribution, metabolism, excretion and toxicity) rules. In addition, compounds can be filtered using an updated list of 154 hand-curated structural alerts while Pan Assay Interference compounds (PAINS) and other, generally unwanted groups are also investigated. FAF-Drugs3 offers access to user-friendly html result pages and the possibility to download all computed data. The server requires as input an SDF file of the compounds; it is open to all users and can be accessed without registration at http://fafdrugs3.mti.univ-paris-diderot.fr.
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques In Silico, Paris 75013, France Inserm U973, Molécules Thérapeutiques In Silico, Paris 75013, France.
authors.forename: David
authors.initials: D
authors.lastname: Lagorce
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques In Silico, Paris 75013, France Inserm U973, Molécules Thérapeutiques In Silico, Paris 75013, France.
authors.forename: Olivier
authors.initials: O
authors.lastname: Sperandio
authors.affiliation: Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia.
authors.forename: Jonathan B
authors.initials: JB
authors.lastname: Baell
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques In Silico, Paris 75013, France Inserm U973, Molécules Thérapeutiques In Silico, Paris 75013, France.
authors.forename: Maria A
authors.initials: MA
authors.lastname: Miteva
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques In Silico, Paris 75013, France Inserm U973, Molécules Thérapeutiques In Silico, Paris 75013, France bruno.villoutreix@inserm.fr.
authors.forename: Bruno O
authors.initials: BO
authors.lastname: Villoutreix
mesh_terms: D055808:Drug Discovery; D020407:Internet; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010599:Pharmacokinetics; D012984:Software
chemical_list: D004364:Pharmaceutical Preparations