3 years ago

SCScore: Synthetic Complexity Learned from a Reaction Corpus

SCScore: Synthetic Complexity Learned from a Reaction
Connor W. Coley, Klavs F. Jensen, William H. Green, Luke Rogers
Several definitions of molecular complexity exist to facilitate prioritization of lead compounds, to identify diversity-inducing and complexifying reactions, and to guide retrosynthetic searches. In this work, we focus on synthetic complexity and reformalize its definition to correlate with the expected number of reaction steps required to produce a target molecule, with implicit knowledge about what compounds are reasonable starting materials. We train a neural network model on 12 million reactions from the Reaxys database to impose a pairwise inequality constraint enforcing the premise of this definition: that on average, the products of published chemical reactions should be more synthetically complex than their corresponding reactants. The learned metric (SCScore) exhibits highly desirable nonlinear behavior, particularly in recognizing increases in synthetic complexity throughout a number of linear synthetic routes.

Publisher URL: http://dx.doi.org/10.1021/acs.jcim.7b00622

DOI: 10.1021/acs.jcim.7b00622

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