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

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.

SUBMITTER: Zahrt AF 

PROVIDER: S-EPMC6980240 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature