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 |
|---|---|
| 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
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Liu, X. H., Song, H. Y., Ma, X. H., Lear, M. J., & Chen, Y. Z. (2010). Virtual screening prediction of new potential organocatalysts for direct aldol reactions. Journal of Molecular Catalysis A: Chemical, 319(1-2), 114-118. https://doi.org/10.1016/j.molcata.2009.12.008