FAF-Drugs3: a web server for compound property calculation and chemical library design

David Lagorce, Olivier Sperandio, Jonathan B. Baell, Maria A. Miteva, Bruno O. Villoutreix

Research output: Contribution to journalArticleResearchpeer-review

238 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)W200-W207
Number of pages8
JournalNucleic Acids Research
Volume43
Issue numberW1
DOIs
Publication statusPublished - 1 Jul 2015

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