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• W2133447437 abstract "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." @default.
• W2133447437 created "2016-06-24" @default.
• W2133447437 creator A5007296484 @default.
• W2133447437 date "2010-05-05" @default.
• W2133447437 modified "2023-10-02" @default.
• W2133447437 title "e-LEA3D: a computational-aided drug design web server" @default.
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• W2133447437 doi "https://doi.org/10.1093/nar/gkq322" @default.
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