RetroScore: graph edit distance-guided retrosynthesis for accessibility scoring with route metrics.

ABSTRACT: Molecular generation is a critical method in drug design, but its practical application is often limited by the difficulty of synthesizing the generated molecules. To address this challenge, we present RetroScore, a synthetic accessibility evaluation framework guided by multistep retrosynthesis. Our methodology integrates the semi-template model Graph2Edits with the multistep retrosynthesis planning algorithm Retro*, forming the Graph2Edits-Retro*d system. By incorporating the green chemistry metric of graph edit distance into the reaction cost function and a multistage screening protocol, this system identifies optimal routes while balancing reliability, synthetic efficiency, and economic feasibility. Benchmark evaluations demonstrate a 97.37% planning success rate with balanced optimizat

SUBMITTER: Gao S 

PROVIDER: S-EPMC12828956 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature