Improving route development using convergent retrosynthesis planning.

ABSTRACT: Retrosynthesis consists of recursively breaking down a target molecule to produce a synthesis route composed of readily accessible building blocks. In recent years, computer-aided synthesis planning methods have allowed a greater exploration of potential synthesis routes, combining state-of-the-art machine-learning methods with chemical knowledge. However, these methods are generally developed to produce individual routes from a singular product to a set of proposed building blocks and are not designed to leverage potential shared paths between targets. These methods do not necessarily encompass real-world use cases in medicinal chemistry, where one seeks to synthesize sets of target compounds in a library mode, looking for maximal convergence into a shared retrosynthetic path going via ad

SUBMITTER: Torren-Peraire P 

PROVIDER: S-EPMC11869726 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature