虚拟筛选
化学空间
背景(考古学)
集合(抽象数据类型)
计算机科学
维数之咒
鉴定(生物学)
配体(生物化学)
聚类分析
磷化氢
催化作用
空格(标点符号)
化学
组合化学
计算化学
药物发现
程序设计语言
有机化学
人工智能
生物
古生物学
生物化学
植物
受体
操作系统
分子动力学
作者
Tobias Gensch,Sleight R. Smith,Thomas J. Colacot,Yam N. Timsina,Guolin Xu,Ben W. Glasspoole,Matthew S. Sigman
标识
DOI:10.1021/acscatal.2c01970
摘要
In reaction discovery, the search space of discrete reaction parameters such as catalyst structure is often not explored systematically. We have developed a tool set to aid the search of optimal catalysts in the context of phosphine ligands. A virtual library, kraken, which is representative of the monodentate P(III)-ligand chemical space, was utilized as the basis to represent the discrete ligands as continuous variables. Using dimensionality reduction and clustering techniques, we suggested a Phosphine Optimization Screening Set (PHOSS) of 32 commercially available ligands that samples this chemical space completely and evenly. We present the application of this screening set in the identification of active catalysts for various cross-coupling reactions and show how well-distributed sampling of the chemical space facilitates identification of active catalysts. Furthermore, we demonstrate how proximity in ligand space can be a useful guide to further explore ligands when very few active catalysts are known.
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