Back to Search
Start Over
Virtual screening prediction of new potential organocatalysts for direct aldol reactions
- Source :
- Journal of Molecular Catalysis A: Chemical. 319:114-118
- Publication Year :
- 2010
- Publisher :
- Elsevier BV, 2010.
-
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.
Details
- ISSN :
- 13811169
- Volume :
- 319
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Catalysis A: Chemical
- Accession number :
- edsair.doi...........781c64a841c1768be2cec9ddf371a52f