Virtual screening prediction of new potential organocatalysts for direct aldol reactions

Xiang Hui Liu, Hong Yan Song, Xiao Hua Ma, Martin J. Lear, Yu Zong Chen

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)114-118
Number of pages5
JournalJournal of Molecular Catalysis A: Chemical
Volume319
Issue number1-2
DOIs
Publication statusPublished - 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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