Three-Dimensional Quantitative Structure–Activity Relationship: The State of the Art

摘要: The concept of three-dimensional quantitative structure–activity relationship (3D-QSAR) as a viable computationally driven approach to formalize the between molecular structure and activity is discussed from standpoints historical perspective scientific development. Emphasis placed on discoveries which led significant advances in correlative approaches, particularly those that provided unique interpretive insights. Examples such developments include methods require alignment, are alignment-independent, pharmacophore-based rely mathematical construction artificial receptors. In addition description algorithms, this review also provides an objective assessment their use, including discussion assumptions, validation, interpretation with guidelines for meaningful predictive 3D-QSAR models.