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ExtractionScore: A Quantitative Framework for Evaluating Synthetic Routes on Predicted Liquid-Liquid Extraction

Anatoliy Kuznetsov1, Nikolaos V Sahinidis2

  • 1School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta 30332, Georgia, United States.

Journal of Chemical Information and Modeling
|April 21, 2021
PubMed
Summary
This summary is machine-generated.

This study introduces ExtractionScore, a new metric for computer-aided synthesis planning (CASP) tools. It improves route selection by predicting side products and their separation, enhancing chemical synthesis efficiency.

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Area of Science:

  • Computational chemistry
  • Chemical synthesis
  • Process optimization

Background:

  • Computer-aided synthesis planning (CASP) tools lack robust methods for evaluating reaction selectivity and purification challenges.
  • Existing metrics do not fully account for side product formation and its impact on downstream processes.
  • Accurate scoring of synthetic routes is crucial for identifying efficient and practical chemical pathways.

Purpose of the Study:

  • To develop a novel quantitative metric, ExtractionScore, for evaluating synthetic routes in CASP.
  • To incorporate the prediction of side products and their separability via liquid-liquid extraction into route scoring.
  • To enhance the reliability of retrosynthetic recommendations by considering purification aspects.

Main Methods:

  • Developed ExtractionScore, a metric based on predicted side product identities and chemical property predictions for liquid-liquid extraction.
  • Evaluated ExtractionScore by comparing industrially practiced routes against CASP-suggested routes for 200 pharmaceutically relevant compounds.
  • Integrated side product prediction and separation assessment into the quantitative evaluation of synthetic routes.

Main Results:

  • ExtractionScore provides a quantitative evaluation of synthetic routes by considering side product formation and purification.
  • The metric demonstrates potential to improve the quality of retrosynthetic recommendations from CASP software.
  • Incorporating side product information leads to more realistic and practical synthetic route assessments.

Conclusions:

  • ExtractionScore offers a significant advancement in evaluating synthetic routes by addressing limitations in current CASP tools regarding selectivity and purification.
  • The novel metric enhances the identification of promising synthetic strategies by factoring in the practical challenges of side product management.
  • This approach has the potential to optimize chemical synthesis planning and improve the efficiency of drug discovery and development pipelines.