This cheminformatics tool retrieves pareto-optimal data points for reaction similarity and yields, suggesting enhanced methods for synthetic chemists.
We present Precedent Finder, a cheminformatics search tool for locating relevant reaction information in chemical reaction databases. Precedent Finder is a multiobjective optimization, in that it retrieves Pareto-optimal data points. We choose two different axes of reaction similarity, yield, and date as the initial parameters and present the results for different searches as well as how we use the tool to support the work of synthetic chemists. Precedent Finder can highlight successful catalytic systems for query reactions and thus help optimize synthetic routes to complex pharmaceutical substances.
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Bauer et al. (2025) studied this question.
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