• Santosh kumar Mahato

Computer-aided drug design (CADD) is a multidisciplinary field at the intersection of chemistry, biology, and computational science, which plays a pivotal role in modern drug discovery. This abstract provides an overview of CADD, its methodologies, and its significant impact on pharmaceutical research.CADD leverages computational techniques to expedite the drug discovery process. It involves the rational design of molecules with high potential for therapeutic efficacy and minimal side effects. The primary goal of CADD is to identify lead compounds, optimize their binding to specific biological targets, and predict their pharmacokinetic properties. This approach significantly reduces the time and cost associated with traditional trial-and-error drug development. Key components of CADD include molecular modeling, virtual screening, and quantitative structure-activity relationship (QSAR) analysis. Molecular modeling techniques, such as molecular docking and molecular dynamics simulations, enable researchers to visualize the interaction between potential drug candidates and target proteins at the atomic level. Virtual screening involves the rapid assessment of large chemical libraries to identify promising compounds for further investigation. QSAR models provide insights into the relationship between a molecule's structure and its biological activity. CADD has transformed drug discovery by accelerating the identification of novel drug candidates and repurposing existing drugs for new indications. It has been instrumental in the development of therapies for various diseases, including cancer, infectious diseases, and neurological disorders. Moreover, CADD contributes to the optimization of drug candidates to enhance their safety and efficacy profiles. In conclusion, computer-aided drug design is a vital component of modern pharmaceutical research. Its integration of computational techniques with experimental methods expedites the drug discovery process, reduces costs, and increases the likelihood of success in developing new therapeutic agents. As computational technologies continue to advance, CADD will play an increasingly pivotal role in shaping the future of drug development.

Medicinal Chemistry, Computer-Aided Drug Design, Molecular docking, Quantitative Structure Activity Relationship

"Computer aided drug designing as tool leading in modern day pharmaceutical industry: A review", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.11, Issue 3, page no.b782-b797, March-2024, Available :http://www.jetir.org/papers/JETIR2403191.pdf

"Computer aided drug designing as tool leading in modern day pharmaceutical industry: A review", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.11, Issue 3, page no. ppb782-b797, March-2024, Available at : http://www.jetir.org/papers/JETIR2403191.pdf