COMPUTER -AIDED DRUG DESIGN (CADD): VIRTUAL SCREENING OF DRUG CANDIDATES IN MODERN DRUG DISCOVERY-A COMPREHENSIVE REVIEW

Reshma Banu S.*, Javairiya Afra J., Abhinaya K. R., Ajay kumar S. N., Dr. E. Gopinath

Computer-Aided Drug Discovery (CADD) is a newly introduced technology, which is a highly sophisticated computational technique that enhances the efficacy of the process of drug discovery.[6,14,15] The traditional drug discovery process involves high cost, time consumption, and a high probability of failure during the various phases of development. CADD is a rational process that involves the use of computational chemistry, molecular modeling, bioinformatics, and artificial intelligence to develop therapeutic compounds.[1,3,4] Various CADD methods, the virtual screening method has proved to be a significant tool for the speedy identification of potential drug candidates from massive databases of chemicals. Virtual screening facilitates the computational testing of thousands of compounds according to their molecular properties, target interactions, binding affinities, and drug-like properties prior to experimentally verifying them. Methods like molecular docking, molecular dynamic simulation, QSAR study, pharmacophore modeling, and ADMET predictions can be helpful for the selection and improvement of lead molecules.[1,3,4] The incorporation of artificial intelligence and machine learning techniques has further improved the capability of CADD for predicting drug-target interactions, toxicity, and molecular design.[6,14,16] The virtual screening approach based on CADD is widely used in the discovery of therapeutic agents for cancer, infectious diseases, neurodegenerative diseases, and others.[1,3,4] This review focuses on the concepts, evolution, techniques, applications, merits, demerits, and future prospects of CADD with special attention to the virtual screening for modern drug discovery.[6,14,15]