Precedent Finder – Locating Pareto-Optimal Reactions

30 July 2025, Version 1
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

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.

Keywords

multiobjective optimization
reaction similarity
synthesis data
reaction conditions

Supplementary weblinks

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