Fig. 7.

AI applications in drug development: Improving the efficiency of chemical design, bioactivity assessment, and predictive screening. The field of novel medication research and development employs three main categories of AI applications, each with a specific role: (1) Chemical structure design and synthesis, (2) Bioactivity and MOA, and (3) Bioactivity screening and prediction. AI plays a crucial role in various stages of drug development, including molecular design, therapeutic outcome forecasting, and safety profile evaluation. These AI-driven applications shorten the research and development process, enhancing prospects for achieving successful outcomes.