Abstract
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.
Original language | English |
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Pages (from-to) | 114-118 |
Number of pages | 5 |
Journal | Journal of Molecular Catalysis A: Chemical |
Volume | 319 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 2010 Mar 17 |
Keywords
- Aldol reaction
- Asymmetric catalysis
- Organocatalyst
- Support vector machine
- Virtual screening
ASJC Scopus subject areas
- Catalysis
- Process Chemistry and Technology
- Physical and Theoretical Chemistry