Application of chemoinformatic tools for the analysis of virtual screening studies of tubulin inhibitors

Abstract

Virtual screening (VS) experiments were applied to rank more than 700000 candidate lead-like virtual molecules in order of likelihood of binding to the colchicine site of tubulin, which is an important antitumor target. The best ranked compounds were clustered and classified by means of "ad hoc" semiautomatic chemoinformatic tools. The results obtained in this way were compared with those achieved by visual inspection protocols and the best were selected for synthesis and screening stages. © 2007 Springer-Verlag Berlin Heidelberg.