In Silicon Approach for Discovery of Chemopreventive Agents

Increasing insight into the area of molecular cancer biology and structural biology has resulted in the disclosure of an increasing number of chemopreventive targets, which can be exploited for rapid rational discovery of chemopreventive agents. In this article, we discuss the application of in silicon approaches including molecular docking, pharmacophore modeling, fragment-based drug design, homology modeling, and target prediction in facilitating the search and designing of chemopreventive agents. These computational strategies have shown promising potential in speeding drug discovery and is expected to contribute to intelligent chemopreventive agents.