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Life SciencesBiochemistry, Genetics and Molecular BiologyMolecular Biology

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
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Paper Summary
Conflicts of Interest
Identified Weaknesses
Rating Explanation
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Paper Summary
Paperzilla title
Mix-and-Match Molecules: Open-Source Software for DIY Drug Design (Almost)
This paper introduces AiZynthFinder, an open-source software for retrosynthetic planning based on Monte Carlo tree search and a neural network policy. The software is designed for speed and flexibility and has been shown to generate plausible synthetic routes, although comprehensive benchmarking and experimental validation are areas for future development.
Possible Conflicts of Interest
The authors disclose affiliations with AstraZeneca and the University of Bern. While the software itself is open-source, the potential for bias in choosing comparisons or emphasizing certain aspects cannot be ruled out.
Identified Weaknesses
Limited and Unequal Tool Comparison
The comparison with other tools, while informative, lacks depth and a truly fair comparison due to differing data sources and parameters.
Lack of Experimental Validation
Relying solely on computational metrics like SA scores and route lengths without experimental validation weakens the assessment of route quality.
Dependence on Commercial Databases
The reliance on commercial databases limits reproducibility and accessibility for researchers without access to these resources.
Rating Explanation
This paper presents a valuable open-source tool for retrosynthetic planning. While the core algorithm shows promise and the open-source nature fosters community development, the limited comparison with other tools and the reliance on commercial data prevent a full 5-star rating.
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File Information
Original Title:
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
File Name:
s13321-020-00472-1.pdf
[download]
File Size:
1.09 MB
Uploaded:
July 14, 2025 at 10:33 AM
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