Journal
ACS CENTRAL SCIENCE
Volume 3, Issue 12, Pages 1237-1245Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscentsci.7b00355
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Funding
- DARPA Make-It program [ARO W911NF-16-2-0023]
- NSF Graduate Research Fellowship Program [1122374]
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We demonstrate molecular similarity to be a surprisingly effective metric for proposing and ranking onestep 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.
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