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 language | English (US) |
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Pages (from-to) | 1841-1851 |
Number of pages | 11 |
Journal | Tetrahedron |
Volume | 75 |
Issue number | 13 |
DOIs | |
State | Published - Mar 29 2019 |
Keywords
- Continuous chirality measure
- Machine learning
- Multivariate analysis
ASJC Scopus subject areas
- Biochemistry
- Drug Discovery
- Organic Chemistry