Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis

Andrew F. Zahrt, Scott E. Denmark

Research output: Contribution to journalArticle

Abstract

Continuous Chirality Measure (CCM) is a computational metric by which to quantify the chirality of a compound. In enantioselective catalysis, prior work has postulated that CCM is correlated to selectivity and can be used to understand which structural features dictate catalyst efficacy. Herein, the investigation of CCM as a metric capable of guiding catalyst optimization is explored. Conformer-dependent CCM is also explored. Finally, CCM is used with Sterimol parameters to significantly improve the performance of Random Forest models.

Original languageEnglish (US)
Pages (from-to)1841-1851
Number of pages11
JournalTetrahedron
Volume75
Issue number13
DOIs
StatePublished - Mar 29 2019

Keywords

  • Continuous chirality measure
  • Machine learning
  • Multivariate analysis

ASJC Scopus subject areas

  • Biochemistry
  • Drug Discovery
  • Organic Chemistry

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