3D‐Quantitative Structure‐Activity Relationships: Description of Electronic Effects Directly from 3D Structures Using a GRID‐Comparative Molecular Field Analysis (CoMFA) Approach

The applicability of the comparative molecular field analysis (CoMFA) method to describe the electronic effects in 3D quantitative structure‐activity relationships (QSAR) has been investigated. Molecular fields calculated using an H + probe with the GRID force fields produced significant correlations with excellent cross‐validations. The CoMFA correlations were compared with the correlations of Hammett σ, σ + or σ – in the traditional biological QSAR. The results indicate that the CoMFA treatment of electronic effects using an H + probe as in this study are adequate for describing the corresponding effects in 3D QSAR studies.