Zahrt Andrew F, Denmark Scott E
Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA.
Tetrahedron Lett. 2019 Mar 29;75(13):1841-1851. doi: 10.1016/j.tet.2019.02.007. Epub 2019 Feb 6.
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.
连续手性度量（CCM）是一种用于量化化合物手性的计算指标。在对映选择性催化中，先前的研究假设CCM与选择性相关，可用于理解哪些结构特征决定催化剂的效能。在此，我们探索将CCM作为一种能够指导催化剂优化的指标进行研究。还探讨了与构象相关的CCM。最后，CCM与Sterimol参数结合使用，显著提高了随机森林模型的性能。
