Computer-Assisted Retrosynthesis Based on Molecular Similarity,ACS Central Science

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Computer-Assisted Retrosynthesis Based on Molecular Similarity
ACS Central Science ( IF 12.7 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1021/acscentsci.7b00355
Connor W. Coley ₁ , Luke Rogers ₁ , William H. Green ₁ , Klavs F. Jensen ₁

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We demonstrate molecular similarity to be a surprisingly effective metric for proposing and ranking one-step retrosynthetic disconnections based on analogy to precedent reactions. The developed approach mimics the retrosynthetic strategy defined implicitly by a corpus of known reactions without the need to encode any chemical knowledge. Using 40 000 reactions from the patent literature as a knowledge base, the recorded reactants are among the top 10 proposed precursors in 74.1% of 5000 test reactions, providing strong quantitative support for our methodology. Extension of the one-step strategy to multistep pathway planning is demonstrated and discussed for two exemplary drug products.

中文翻译：

基于分子相似性的计算机辅助逆合成

我们证明分子相似性是一个令人惊讶的有效度量，用于基于先例反应的类比提出和分级一步逆合成断开连接。所开发的方法模仿了由已知反应语料库隐式定义的逆合成策略，而无需对任何化学知识进行编码。利用专利文献中的40000个反应作为知识库，记录的反应物在5000个测试反应中的74.1％中排名前10位，为我们的方法学提供了强大的定量支持。对于两种示例性药物产品，已展示并讨论了将一步策略扩展到多步路径规划的问题。

更新日期：2017-11-16

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