Automated structural optimization of 3D small molecules

2022 Fiscal Year Final Research Report

• Project/Area Number: 21K14753
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 37030:Chemical biology-related
• Research Institution: Kyoto University
• Principal Investigator: Yoshimura Masahiko 京都大学, 高等研究院, 特定助教 (10890204)
• Project Period (FY): 2021-04-01 – 2023-03-31
• Keywords: 創薬探索技術 / 自動最適化 / 構造異性化 / ケミカルバイオロジー

Outline of Final Research Achievements

We worked on establishment of a diversity-oriented synthesis method for 3D molecules which have dynamic structural isomerization property and development of a method for structural analysis after auto-optimization. Although we were not able to synthesize the target 3D small molecule within the research period, we were able to establish a method for protein structural analysis prior to the synthesis of the 3D molecule. In the future, we will complete the synthesis of the 3D molecule and promptly work on the verification of the automated structure optimization.

Free Research Field

有機合成化学

Academic Significance and Societal Importance of the Research Achievements

本研究課題はダイナミックな構造異性化特性をもつ3D分子による化合物ライブラリーから未開拓ケミカルスペースに潜む新たな創薬リード化合物の探索を目指す。未踏ケミカルスペースをカバーする化合物ライブラリーを提供し、独自の迅速スクリーニングと適用することで、創薬開発を加速する。