TY - JOUR AU - Douguet, Dominique AB - 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. TI - e-LEA3D: a computational-aided drug design web server JF - Nucleic Acids Research DO - 10.1093/nar/gkq322 DA - 2010-07-01 UR - https://www.deepdyve.com/lp/oxford-university-press/e-lea3d-a-computational-aided-drug-design-web-server-94i59HMPNO SP - W615 EP - W621 VL - 38 IS - suppl_2 DP - DeepDyve ER -