Title of the Report: Optimization Design of Small Molecule Compounds

Presenter:Su Yansen

Affiliation: Anhui University

Date of the Report: July 13, 2024 (Saturday), 15:40-16:25

Location of the Report:Fifth Conference Room on the First Floor, Block A, Feicui Science and Education Building

Abstract:The optimization design of small molecule drugs is one of the key links in the development of new drugs. Its task is to explore a large-scale search space composed of all possible chemical small molecules. Identifying molecules with good clinical efficacy, safety, and other properties that meet specific constraints is an important component of the drug discovery process. The traditional optimization design of small molecule drugs is based on biological experiments, which are time-consuming and costly. The rise of AI technology has effectively promoted molecular optimization, and its difficulty lies in how to optimize multiple attributes simultaneously. Traditional molecular optimization models rely on a large number of experiments to determine the relative importance of multiple molecular properties; moreover, generating optimal molecules based on weighted combinations can easily lead to a lack of diversity among optimized molecules. Evolutionary computing, with its efficient search capability and effective solution set diversity maintenance ability, is suitable for carrying out the optimization design of small molecule drugs. However, there is still a lack of efficient evolutionary algorithms to achieve simultaneous optimization of multiple properties of molecules. This report will share a multi-objective optimization method for the optimization design of small molecule compounds.

Biography of the Presenter:Su Yansen, Professor and doctoral supervisor at Anhui University, National Outstanding Youth, Outstanding Youth of Anhui Province Colleges. His research field is intelligent computing and bioinformatics. He serves as the Deputy Secretary-General of the Biocomputing and Bioinformatics Committee of the Chinese Institute of Electronics and as a member of the Bioinformatics Committee of the China Computer Federation. He serves as a young editorial board member of the SCIE two-zone journal INSC and as the program committee chair of the third academic conference on biomedical data mining and computing. In the past five years, he has published more than 50 SCI-indexed papers in mainstream journals in the fields of intelligent computing and bioinformatics, and has been authorized 5 national patents. He presided over one National Key R&D Program project and two National Natural Science Foundation youth/general projects.