Since the pioneering effort of Hansch and Fujita, quantitative structure-activity relationships (QSAR) have proved valuable in optimizing lead structures. Enriching classical 3D-QSAR analysis, which exploits the three-dimensional structure of ligands, with structural information of the target has helped to improve the interpretability of the derived models and to increase their predictive power...

The basic concepts of the rough set theory are introduced and adequately illustrated. An example of the rough set theory application to the QSAR classification problem is presented. Numerous earlier applications of rough set theory to the various scientific domains suggest that it also can be a useful tool for the analysis of inexact, uncertain, or vague chemical data. q 1999 Elsevier Science B...

We discuss some features of the orthogonalization methods commonly applied to QSPR QSAR studies. We outline the well known multivariable linear regression analysis in vector form in order to compare mainly Randic and Gram-Schmidt orthogonalization procedures and also cast the basis for other approaches like Löwdin’s one. We expect that present review may become the starting point for future dev...