Development of drug discovery support system using chemoinformatics and generative AI technology

Abstract

In recent years, the rapid development of generative AI has given rise to a variety of services such as machine translation, sentence summarization, and programming code generation. In drug discovery, generative AI and chemoinformatics have been used for seed/lead compound generation and optimization, and several successful cases were reported. The use of AI technology in drug discovery is expected to solve previously difficult problems and dramatically improve success rate in drug discovery. ITM, Inc. is a venture company established in 2004 to support drug discovery in silico using original chemoinformatics technology. Currently, ITM is developing a drug discovery support system that combines state-of-the-art AI technology and chemoinformatics technology. This paper introduces ITM's technology with a focus on the use of generative AI.