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The FAF-Drugs Server: A Multi-step Engine To Prepare Electronic Chemical Compound Collections | 8276
ISSN: 0975-0851

Journal of Bioequivalence & Bioavailability
Open Access

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The FAF-Drugs server: A multi-step engine to prepare electronic chemical compound collections

2nd World Congress on Bioavailability & Bioequivalence: Pharmaceutical R & D Summit-2011 and International Conference on Pharmaceutics & Novel Drug Delivery Systems

David Lagorce, Julien Maupetit, Jonathan Baell, Olivier Sperandio, Pierre Tuff?ry, Maria A. Miteva, Herv? Galons and Bruno O. Villoutreix

Special Issue BABE-2011: Posters: JBB

DOI: 10.4172/0975-0851.1000105

V irtual ligand screening can help to prioritize compounds for experimental screening and identifi cation of hit compounds modulating the function(s) of a macromolecular target (e.g., a protein involved in the pathogenesis of a disease). As such, the concept of screening of high quality compound collections in terms of improved ADMET (absorption, distribution, metabolism, excretion, toxicity) properties and containing a reduced number of ?nuisance compounds? is gaining momentum. Clearly, library design with soft and appropriate ADMET fi ltering, removal of undesirable molecules/groups and with parameters tailored to a given project and/or to the stage of the project is nowadays considered critical to both, drug discovery and chemical biology endeavors. Th ese observations motivated us to develop an online tool, the FAF-Drugs2 server, dedicated to the preparate compound collections prior to virtual ligand screening and assists hit selection / lead optimization before chemical synthesis or ordering. To our knowledge, such a free service able to handle several thousands of compounds with either predefi ned fi ltering parameters or user-tuned parameters, and assisting decision-making is not available at present. Th e FAF-Drugs2 server is based on a signifi cantly improved version of a previously published standalone pack and has been designed through a user-centered approach with emphasis on user-friendliness. Our online toolkit allowing to prepare large compound libraries and now includes among others, the detection of PAINS (Pan Assay Interference Compounds) and various oral bioavailability evaluations. Th e FAF-Drugs2 server will soon available in the next few weeks.
David Lagorce is working as an INSERM Engineer and he is a Ph.D student at the MTi laboratory ? Paris Diderot University - PARIS - FRANCE. He is working on new tools for ADMET prediction and chemical libraries preparation