Role of computer-aided drug design in the discovery and development of new medicinal agents a review

Deepika Purohit, Manish Makhija, Parijat Pandey, Sunil Kumar, Sahil Kumar, Rohit Dutt, Deepak Kaushik, Pawan Kumar, Sanjiv Kumar

Department of Pharmaceutical Sciences, Chaudhary Bansi Lal University, Bhiwani, Haryana, India

ABSTRACT

Drug design and development is a time consuming and costly process. Nowadays, computer-aided drug design approaches are usually used to improve drug discovery and advancement efficiency. The role of Computer-Aided Drug Design (CADD) is a diverse discipline in which various versions of applied and basic analysis are interlinked. It is being implemented in various fields including biochemistry, molecular biology, nanotechnology etc. Various employed computational approaches includes ligand-based drug design, structure-based drug design, quantitative structure-property relationships and quantitative structure-activity. Computational techniques are commonly utilized in pharmaceutical industry and in research to improving the effectiveness of drug discovery and development. In this review, the authors have attempted to provide a broad overview of the function of CADD in modern medicine science.

Keywords:

Ligand-based drug design, Structure-based drug design, Biological activity, Molecular docking, Virtual screening