3D-Quantitative Structure-Activity Relationships: Nonlinear Dependence Described Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach

The applicability of the comparative molecular field analysis (CoMFA) approach to describe the parabolic or bilinear dependence of biological activity on hydrophobicity in 3D quantitative structure-activity relationships (QSAR) has been investigated. Molecular fields calculated with a H2O probe produced significant correlations with excellent cross-validation. The results indicate that the CoMFA approach is an excellent methodology for describing nonlinear effects in 3D QSAR studies.

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