Abstract

COMPUTER AIDED DRUG DESIGN: A REVIEW

Pallavi S. Kekan and Priyanka K. Sabale

ABSTRACT

Computer-aided drug design software predicts the structure and value of features of known, unknown, stable, and molecular species using mathematical equations. Methods utilised in molecular docking investigations include molecular modelling, molecular mechanics, molecular docking, quantum mechanics, hybrid QM/MM, and QSAR. A typical drug research cycle takes about a year, from lead identification to clinical trials. The incorporation of computer-aided drug design technologies into a company's research and development procedures could result in a 50% cost reduction in medication design and development. Computational approaches are useful tools for evaluating and guiding trials in order to accelerate antibiotic medication development. Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are the two most frequent computer-aided drug design (CADD) approaches. SBDD methods look at 3- dimensional structural information from macromolecular targets like proteins or RNA to find crucial sites and connections important for their biological functions. This knowledge can then be utilised to develop antibiotic drugs that compete with the target's critical interactions, disrupting the microorganism's biological pathways required for life (s).

Keywords: CADD, History of CADD, Process of CADD, Types of CADD.