3-Dimensional quantitative structure activity relationships (3-D QSAR) : comparative molecular field analysis (CoMFA)

Abstract

A significant development in drug desing has been achieved by 3-D QSAR approaches, e.g., Comparative molecular field analysis (CoMFA)and related methods, CoMFA, the most widely use method corelated storic and electrostatic fields are automatically calculated at each point in the lattics. The QSAR is generated by PLS analysis, using steric and electrostatic fields as independent variables. The predictive value of the model is checked by cross-validated r(2). The CoMFA results are usually presented as 3-D contour maps to indicate-favorable and unfavorable regions of teh different fields. The CoMFA QSAR is a good tool for predicting activity of synthetic candidates and to produce and rank lists of superior synthetic candidates.