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Updated: Jan 7, 2026
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A Pathway Association Study Tool for GWAS Analyses of Metabolic Pathway Information
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RetroScore: graph edit distance-guided retrosynthesis for accessibility scoring with route metrics
Sinuo Gao1, Xiaofei Zhou2, Lu Liang3
1State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, 300350, China.
Journal of Cheminformatics
|December 18, 2025
Summary
RetroScore enhances molecular design by evaluating synthetic accessibility using multistep retrosynthesis. This framework improves drug discovery efficiency by predicting easier-to-synthesize molecules.
Area of Science:
- Computational chemistry
- Drug discovery
- Green chemistry
Background:
- Molecular generation is vital in drug design but hindered by synthesis challenges.
- Evaluating synthetic accessibility is crucial for practical drug development.
Purpose of the Study:
- To introduce RetroScore, a novel framework for evaluating molecular synthetic accessibility.
- To improve the feasibility of synthesized molecules in drug design.
Main Methods:
- Integration of Graph2Edits (semi-template model) and Retro* (multistep retrosynthesis algorithm) into the Graph2Edits-Retro*d system.
- Incorporation of graph edit distance (green chemistry metric) into reaction cost.
- Implementation of a multistage screening protocol for route optimization.
Main Results:
- Achieved a 97.37% planning success rate in benchmark evaluations.
- RetroScore outperformed seven other synthetic accessibility metrics in molecular generation tasks.
- Demonstrated balanced optimization of route length, confidence score, and graph edit distance.
Conclusions:
- RetroScore significantly enhances the synthetic accessibility of generated molecules.
- The developed Graph2Edits-Retro*d system offers a reliable and efficient approach to retrosynthesis planning.
- An open-access web platform and source code are provided for practical implementation and accessibility.
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