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e-LEA3D: a computational-aided drug design web server.

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.
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https://hal.archives-ouvertes.fr/hal-00497221
Contributor : Nadine Loudig <>
Submitted on : Friday, July 2, 2010 - 5:08:49 PM
Last modification on : Monday, October 19, 2020 - 10:34:03 AM

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Dominique Douguet. e-LEA3D: a computational-aided drug design web server.. Nucleic Acids Research, Oxford University Press, 2010, 38 Suppl, pp.W615-21. ⟨10.1093/nar/gkq322⟩. ⟨hal-00497221⟩

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