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 β-amino acids, diamines and hydrazides, as potential chiral organocatalysts.
- Aldol reaction
- Asymmetric catalysis
- Support vector machine
- Virtual screening
ASJC Scopus subject areas
- Process Chemistry and Technology
- Physical and Theoretical Chemistry