Visual evaluation of clustered molecules in the process of new drugs design

Abstract

Drug design is very complex and expensive. Finding new active chemical structures is a very important goal. Both experimental and virtual (in silico) screenings can be used to explore chemical space [11][12]. With virtual screening it is possible to reduce the amount of compounds for experimental evaluations. Moreover, when the 3D structure of the target is known, candidate molecules can be put to fit in the target hole in different positions and later cluster these positions in order to find the best to fit. Therefore, we propose a visual tool that couples with Jmol[21] viewer, provides together with a means of visually exploring clustered molecules, an overview of the majority of the data, supporting thus the decision making in the process of new drugs design. © 2009 Springer Berlin Heidelberg.