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

D. Douguet
2010 Nucleic Acids Research  
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 structureand ligand-based evaluations. The de novo approach is an alternative
more » ... 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.
doi:10.1093/nar/gkq322 pmid:20444867 pmcid:PMC2896156 fatcat:4nwr32n5lngvhjy2pt4uzna2pa