Description of an electrostatic nonlinear relationship in comparative molecular field analysis

Description of a nonlinear relationship in Comparative Molecular Field Analysis (CoMFA) by partial least squares (PLS) analysis of distance matrices is investigated to validate the proposed distance-based PLS method using the induction of hepatotoxicity data of substituted thiobenzamides. The method is also used in the correlation for an electronic parameter, Hammett sigma, to examine whether the distance-based PLS has any advantage over the ordinary electrostatic field-based PLS analysis.