From empirical structure modifications to QSAR.
The development of man's search for drugs from prehistoric times to the utilization of computerized Quantitative Structure-Activity Relationships is outlined in brief historical fashion. The development of the Hansch concept and the use of multiple regression analysis and the partition coefficient parameter are described in detail along with select examples of the use of the Hansch equation. Additional methods such as the Free-Wilson de novo method, as well as those ranging from the non-computerized methods of Topliss and Darvas to quite sophisticated interactive computer graphics, are presented in review.
D006801:Humans; D008433:Mathematics; D008954:Models, Biological; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D013997:Time Factors