Evaluation of an empirical structure–activity relationship for property prediction in a structurally diverse group of local anaesthetics

Abstract

The local anaesthetic activities of 39 compounds belonging to different structural classes have been found to be highly correlated with a linear function of fragments derived from their structure diagrams in the form of connection tables. The relationship obtained by regression analysis has been used to simulate the prediction of the property of each structure, by using in each case the parameters obtained from a regression analysis on the remaining 38 structures. The strength of the relationship between structure and activity varies only slightly with the type of structural descriptor used. Quadratic functions did not give significantly better results than a linear function.