Chapter 17 - In Silico Modeling of FDA-Approved Drugs for Discovery of Anticancer Agents: A Drug-Repurposing Approach

Abstract

The development of anticancer drugs is a time-consuming and costly process. Drug repurposing in oncology is a promising avenue for the development of new treatments to partly overcome the difficulties of this process. Structure-based virtual ligand screening represents a new direction for drug discovery and has been gradually developed. Recently, using this method, one has become able to quickly screen large numbers of compounds in a short period of time to find possible candidate compounds with low cost and high success rates. Applying the virtual screening method to drug repurposing by screening drug databases based on the target structure is an effective way to discover new indications for old drugs, and there have been many successful examples in recent years. Here we provide a brief overview of recent advances in in silico modeling of Food and Drug Administration-approved drugs in the search for anticancer agents using various computational approaches. Drug repositioning might not only improve the specificity, but also reduce both the toxicity of current cytotoxic agents and resistance against costly targeted therapies, which currently impair the clinical benefits and response rates in patients with cancer.