ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
Kyro G, Morgunov A, Brent R, Batista V. ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation. Journal Of Chemical Information And Modeling 2024, 64: 653-665. PMID: 38287889, DOI: 10.1021/acs.jcim.3c01456.Peer-Reviewed Original ResearchConceptsVastness of chemical spaceMolecular generationDomain of drug discoveryArtificial intelligence modelsChemical spaceIntelligence modelsLearning methodologyPython packageDrug discoverySmall molecule inhibitorsActive learning methodologiesFDA-approved small molecule inhibitorsMoleculesEfficient methodDomainSoftwareC-Abl kinase