Ligand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction
Kelly H, Sreekumar S, Manee V, Cuomo A, Newhouse T, Batista V, Buono F. Ligand-Based Principal Component Analysis Followed by Ridge Regression: Application to an Asymmetric Negishi Reaction. ACS Catalysis 2024, 14: 5027-5038. DOI: 10.1021/acscatal.3c06230.Peer-Reviewed Original ResearchPd-catalyzed Negishi cross-coupling reactionsC-C bond-forming reactionsNegishi cross-coupling reactionsP-chiral monophosphorus ligandsCross-coupling reactionsP-stacking interactionsBond-forming reactionsElectronic descriptorsNegishi reactionMonophosphorus ligandsCatalytic systemChemical spaceEnantioselectivityChemical understandingLigandReactionSelective inversionDescriptorsRidge regressionStericallyChemicalPrincipal component analysisMechanistic knowledgeRidge regression modelElectron