ビスホスフィンリガンドを用いた触媒非対称反応のためのデータ駆動型多目的最適化戦術
Jordan J Dotson1, Lucy van Dijk1, Jacob C Timmerman2
1Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States.
Journal of the American Chemical Society
|December 27, 2022
まとめ
この研究は,キラルビスフォスフィンリガンドによる触媒の最適化のための機械学習アプローチを導入する. この方法は,薬剤合成における 収穫量や選択性などの複数の反応目標の改善に成功した.
科学分野:
- カタリシス
- 有機化学
- コンピュータ化学
背景:
- 複数の反応目標 (産量,エナチオ選択性,地域選択性) を同時に最適化することは困難です.
- キラル・ビスホスフィン・リガンドは,非対称合成における選択性を制御する上で重要な役割を果たします.
研究 の 目的:
- キラルビスホスフィンリガンドを用いた触媒反応の多目的最適化のための機械学習ワークフローを開発し,実証する.
- 活性薬剤の合成のための連続反応における産出量,エナチオ選択性,および地域選択性を改善する.
主な方法:
- 550以上のビスホスフィンリガンドの密度関数理論派生データベースの構築.
- デザイン化学空間マッピング技術の開発
- 活性触媒を特定するための分類方法と,反応の選択性をモデル化するための線形回帰の適用
主要な成果:
- すべての反応目標において,著しく改善された性能を持つ新しい結合体の予測と実験的検証.
- 非対称合成における2つの連続反応の最適化に成功した.
- ビスフォスフィンリガンドによって制御される触媒の最適化のための一般化可能な戦略を特定した.
結論:
- 機械学習のワークフローは,触媒における多目的の最適化のための効果的な戦略を提供します.
- このアプローチは,ビスフォスフィンリガンドが性能を決定する反応に容易に実装できます.
- この発見は,効率的な非対称合成経路の開発を進めています.
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