Software based approaches for drug designing and development: A systematic review on commonly used software and its applications.

Publication: Bulletin of the Faculty of Pharmacy, Cairo University


Drug discovery include drug designing and development, is a multifarious and expensive endeavor, where least number of drugs that pass the clinical trials makes it to market. Software based drug discovery and development methods have major role in the development of bioactive compounds for over last three decades. Novel software based methods such as molecular modeling, structure-based drug design, structure-based virtual screening, ligand interaction and molecular dynamics are considered to be powerful tool for investigation of pharmacokinetic and pharmacodynamic properties of drug, and structural activity relationship between ligand and its target. Computational approaches such as docking confer interaction of small molecules with structural macromolecules and thereby hit identification and lead optimization. These methods are faster, and accurately provide valuable insights of experimental findings and mechanisms of action. In addition, appropriate implementation of these techniques could lead to a reduction in cost of drug designing and development. Currently in biomedicine sciences these software are exhibiting imperative role in the different phases of drug discovery. The review discusses working principle and successful applications of most commonly used software for drug designing and development.