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Fpocket: An open source platform for ligand pocket detection |
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| Authors: | Vincent Le Guilloux Peter Schmidtke Pierre Tuffery |
| Institution: | 1. Div. of chemoinformatics and molecular modeling, ICOA – Institut de chimie organique et analytique – UMR CNRS 6005, , University of Orléans, Orléans, France 2. Dpto Fisicoquimica, Fac Farmacia, Univ Barcelona, Barcelona, Spain 3. Molécules Therapeutiques in silico, INSERM, UMR-S 973, University Paris Diderot –, Paris 7, Paris, France 4. Ressource Parisienne en Bioinformatique Structurale, University Paris-Diderot, Paris, France |
| Abstract: | BackgroundVirtual screening methods start to be well established as effective approaches to identify hits, candidates and leads for drug discovery research. Among those, structure based virtual screening (SBVS) approaches aim at docking collections of small compounds in the target structure to identify potent compounds. For SBVS, the identification of candidate pockets in protein structures is a key feature, and the recent years have seen increasing interest in developing methods for pocket and cavity detection on protein surfaces. |
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