Computational Drug Discovery and Development Along With Their Applications in the Treatment of Women-Associated Cancers

Abstract

Traditional drug discovery is expensive and time-consuming, which raises the question of a drug development process with shortened time and cost. Computer-aided drug designing (CADD) revolutionized the pharmaceutical industry in guiding towards the discovery of small molecules having therapeutic relevance. In recent decades, rapid evolution of rational drug discovery tools accelerates the process of CADD. CADD is categorized into structure-based drug design (SBDD) and ligand-based drug design (LBDD). SBDD requires the 3D structure of the target followed by identification of the binding site, screening of compounds and molecular docking, whereas LBDD does not require prior information about the 3D structure of the target and relies on the methods of quantitative structure activity relationship (QSAR) and pharmacophore modelling. Toxicity prediction and optimization of lead compounds were done for their advancement against specific disease and to minimize the side effects by assessing their physiological and pharmacokinetics properties. In this chapter, the CADD steps will be discussed with emphasis on the methodologies for therapeutics development against women-associated cancer.