3D‐Quantitative Structure‐Activity Relationships: Investigation of Steric Effects with Descriptors Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach
Ki Hwan Kim · Quantitative Structure-Activity Relationships · 1992
Abstract The applicability of the comparative molecular field analysis (CoMFA) method to describe the steric effects in 3D quantitative structure‐activity relationships (QSAR) has been investigated. Molecular fields calculated with a methyl probe produced significant correlations with excellent cross‐validation. These correlations are compared with the correlations of Es, STERIMOL parameter, and molecular volume (MV) in traditional QSAR. The results indicate that the CoMFA treatment of steric effects using a methyl probe is adequate for describing both the bulk and “steric” effects in 3D‐QSAR studies.