e-LEA3D: a computational-aided drug design web server.
e-LEA3D web server integrates three complementary tools to perform computer-aided drug design based on molecular fragments. In drug discovery projects, there is a considerable interest in identifying novel and diverse molecular scaffolds to enhance chances of success. The de novo drug design tool is used to invent new ligands to optimize a user-specified scoring function. The composite scoring function includes both structure- and ligand-based evaluations. The de novo approach is an alternative to a blind virtual screening of large compound collections. A heuristic based on a genetic algorithm rapidly finds which fragments or combination of fragments fit a QSAR model or the binding site of a protein. While the approach is ideally suited for scaffold-hopping, this module also allows a scan for possible substituents to a user-specified scaffold. The second tool offers a traditional virtual screening and filtering of an uploaded library of compounds. The third module addresses the combinatorial library design that is based on a user-drawn scaffold and reactants coming, for example, from a chemical supplier. The e-LEA3D server is available at: http://bioinfo.ipmc.cnrs.fr/lea.html.
Douguet
Dominique
D
CNRS UMR6097-Université Nice-Sophia Antipolis 660, route des lucioles 06560 Valbonne, France. douguet@ipmc.cnrs.fr
D019817:Benzoic Acid / Q000737:chemistry; D019295:Computational Biology; D015195:Drug Design; D020407:Internet; D008024:Ligands; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D018168:Receptors, Retinoic Acid / Q000737:chemistry; D000072482:Retinoic Acid Receptor alpha; D012984:Software; D014584:User-Computer Interface
D008024:Ligands; D004364:Pharmaceutical Preparations; D018168:Receptors, Retinoic Acid; D000072482:Retinoic Acid Receptor alpha; D019817:Benzoic Acid
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