Virtual screening prediction of new potential organocatalysts for direct aldol reactions

A support vector machine (SVM)-based virtual screening method is demonstrated as a rapid computational tool for the prediction of potential asymmetric organocatalysts for the direct aldol reaction. Our models show good accuracy at cross-validation and independent testing. Structure analyses of screening hits from the PubChem database revealed several new classes of compounds, including beta-amino acids, diamines and hydrazides, as potential chiral organocatalysts.