• sodakshi sahu
• Smith Jain
• S.Nayak

Combining computer-aided drug design (CADD) and artificial intelligence (AI) has transformed pharmaceutical research by speeding up the process of drug discovery and development. CADD includes a range of computational tools—molecular docking, virtual screening, pharmacophore modelling, and quantitative structure-activity relationship (QSAR) analysis—that allow for the rational design of drug candidates with better efficacy and selectivity. The arrival of AI—especially machine learning (ML) and deep learning (DL) algorithms—has further increased the predictive capacity of CADD by allowing for the analysis of extensive biological and chemical data. AI helps to lower cost, time, and attrition rates in drug development by facilitating target identification, hit-to-lead optimization, de novo drug design, and pharmacokinetics and toxicity profile forecasting. By means of a data-driven paradigm change made possible by this synergy between CADD and artificial intelligence, novel medicines against challenging and formerly undruggable targets may be created. Integrated, AI-driven computer-aided drug design (CADD) systems will increasingly help to shape pharmaceutical research as computational power and data accessibility keep expanding.

Computer-aided drug design, artificial intelligence, machine learning, molecular modelling, drug discovery, pharmaceutical research

"Application of computer aided drug design and artificial intelligence in pharmaceutical research ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.12, Issue 5, page no.f667-f693, May-2025, Available :http://www.jetir.org/papers/JETIR2505674.pdf

"Application of computer aided drug design and artificial intelligence in pharmaceutical research ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.12, Issue 5, page no. ppf667-f693, May-2025, Available at : http://www.jetir.org/papers/JETIR2505674.pdf