Structure-based <i>de novo</i> drug design using 3D deep generative models
Yibo Li, Jianfeng Pei, Luhua Lai
Abstract
DeepLigBuilder, a novel deep generative model for structure-based de novo drug design, directly generates 3D structures of drug-like compounds in the target binding site.
Topics & Concepts
chEMBLComputer scienceDeep learningGenerative grammarDrug discoveryArtificial intelligenceGenerative modelSmall moleculeComputational biologyMachine learningChemistryBioinformaticsBiologyBiochemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics