Computer-Aided Drug Design (CADD): Revolution...

Computer-Aided Drug Design (CADD): Revolutionizing Drug Discovery through Computational Approaches

Author Name : Amruta.A. Hajare, Priyanka. A. Shelke, Suchita. P. Ramteke, Rushikesh. M. Lingayat, Chandrakant. D. Chakote, Anjali. U. Navande

ABSTRACT

The discovery and development of a novel medicine is widely regarded as a time-consuming and resource-intensive process. As a result, computer-aided drug design methodologies are now frequently employed to improve the efficiency of the drug discovery and development process. The extent of structure and other information available about the target (enzyme/receptor/protein) and the ligands influences computer-aided drug design (CADD). CADD is based on molecular mechanics, molecular dynamics, structure-based drug design (SBDD), ligand-based drug design (LBDD), homology modelling, molecular docking, de novo drug design, pharmacophore modelling, virtual screening (VS), and quantitative structure-activity relationships (QSARs). Computational techniques have recently been increasingly used in pharmaceutical companies and research domains to increase the effectiveness and efficacy of drug discovery and development pipelines. In this article, we will provide an outline of computational techniques, which are a creative way of finding new leads and assisting in the drug discovery and development research process.

Keywords: Computer aided drug discovery, ligand based drug design, structure based drug design, Virtual screening