De novo design with deep generative models based on 3D similarity scoring
Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist
Topics & Concepts
PharmacophoreChemical spaceSimilarity (geometry)Artificial intelligenceContext (archaeology)OrthogonalityQuantitative structure–activity relationshipGenerative grammarGenerative modelMachine learningChemistryComputer sciencePattern recognition (psychology)Drug discoveryStereochemistryMathematicsBiologyImage (mathematics)BiochemistryPaleontologyGeometryComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics