Computer-Assisted Retrosynthesis Based on Molecular Similarity.
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ABSTRACT:
SUBMITTER: Coley CW
PROVIDER: S-EPMC5746854 | biostudies-literature | 2017 Dec
REPOSITORIES: biostudies-literature
Publications
Computer-Assisted Retrosynthesis Based on Molecular Similarity.
Coley Connor W CW Rogers Luke L Green William H WH Jensen Klavs F KF
ACS central science 20171116 12
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 reac ...[more]
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