Quantitative Structure-Activity Relationship (QSAR) Modeling of Chiral CCR2 Antagonists with a Multidimensional Space of Novel Chirality Descriptors.

ABSTRACT: The development of chirality descriptors for quantitative chirality structure-activity relationship (QCSAR) modeling has always attracted attention, owing to the importance of chiral molecules in pharmaceutical, agriculture, food, and fragrance industries, and environmental toxicology. The utility of a multidimensional space of novel relative chirality indices (RCIs) in the QCSAR modeling of twenty CCR2 antagonists is reported upon in this paper. The numerical characterization of chirality by the RCI approach gives a large pool of chirality descriptors with different degrees of mutual correlation (the correlation coefficient among the computed descriptors varied from 0.02 to 0.99). In the present study, the final data set contains 198 chirality descriptors for each of the twenty CCR2 antag

SUBMITTER: Natarajan R 

PROVIDER: S-EPMC11767949 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature