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e-LEA3D: a computational-aided drug design web server
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
doi:10.1093/nar/gkq322
pmid:20444867
pmcid:PMC2896156
fatcat:4nwr32n5lngvhjy2pt4uzna2pa