回顾性分析
分子
联轴节(管道)
偶联反应
化学
计算机科学
立体化学
计算化学
工程类
有机化学
机械工程
全合成
催化作用
作者
Babak Mahjour,Kaitlyn M. Flynn,Shannon S. Stahl,Tim Cernak
标识
DOI:10.1021/acs.joc.4c01567
摘要
Pharmaceutical synthesis requires a diversity of chemical reactions. The discovery of new reactions enable novel retrosynthetic disconnections, potentially expediting access to complex molecules. This Synopsis demonstrates the use of enumerative combinatorics to find impactful underdeveloped reactions for drug synthesis. By mapping pharmaceutical target molecules onto available building blocks using just one retrosynthetic disconnection even if the requisite reaction is not yet known, we highlight the importance of site-selective C–H cross-coupling methods. This cheminformatics-driven retrosynthetic analysis identifies novel reaction methods of value to the synthesis toolbox.
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