Three‐Dimensional Quantitative Structure‐Activity Relationships I. General Approach to the Pharmacophore Model Validation

Abstract

Abstract A conceptually and computationally integrated approach to pharmacophore model validation is discussed at length. It allows one, for the first time, to address the question of pharmacophore existence and assessment of its uniqueness in a rigorous and quantitative manner. The approach has been effectively applied to the analysis of seventeen structurally diverse potent inhibitors of angiotensin converting enzyme and the resultant pharmacophore greatly refines the previously suggested models.