Transforming drug discovery: the impact of AI and molecular simulation on R&D efficiency

The process of developing new drugs in the pharmaceutical industry is both time-consuming and costly, making efficiency crucial. Recent advances in hardware and computational methods have led to the widespread application of computational science approaches in drug discovery. These approaches, including artificial intelligence and molecular simulations, span from target identification to pharmacokinetics research, aiming to reduce the likelihood of failure and present lower costs. Machine learning-based methods predict new applications for developing new drugs based on accumulated knowledge, while molecular simulations estimate interactions between drugs and target proteins at the atomic level based on physical laws. Each approach has its advantages and disadvantages, and they complement each other. As a result, the future of computational science approaches in drug discovery is expected to focus on developing new methodologies that integrate these two techniques to enhance the efficiency of drug discovery.