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Covalent Fragment Screening Using the Quantitative Irreversible Tethering Assay
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Published on: February 28, 2025

Graph-mining algorithm for the evaluation of bond formability.

Frédéric Pennerath1, Gilles Niel, Philippe Vismara

  • 1Supelec, Metz campus, 2 rue Edouard Belin, 57070 Metz, France. frederic.pennerath@supelec.fr

Journal of Chemical Information and Modeling
|February 2, 2010
PubMed
Summary
This summary is machine-generated.

GemsBond, a novel graph-mining algorithm, evaluates bond formability by analyzing molecular structures. This method aids in retrosynthetic analysis and assessing synthetic accessibility for novel molecules.

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Area of Science:

  • Computational chemistry
  • Organic synthesis
  • Cheminformatics

Background:

  • Bond formability is crucial for predicting synthetic routes.
  • Current methods for assessing synthetic accessibility can be limited.
  • Retrosynthetic analysis requires efficient strategies for bond disconnection.

Purpose of the Study:

  • To develop a computational method for evaluating bond formability.
  • To introduce the GemsBond algorithm for analyzing molecular graph structures.
  • To assess the utility of bond formability in synthetic planning and virtual screening.

Main Methods:

  • A graph-mining algorithm, GemsBond, was developed.
  • The algorithm analyzes structural environments within thousands of molecular graphs of reaction products.
  • Bond formability is quantified based on mined structural features.

Main Results:

  • GemsBond successfully identifies most formed bonds in reaction products.
  • The algorithm provides chemically relevant explanations for bond formation.
  • The evaluated bond formability correlates with ease of synthesis.

Conclusions:

  • GemsBond offers a novel approach to quantify bond formability.
  • This algorithm can enhance retrosynthetic analysis and virtual screening.
  • The findings align with established principles of organic synthesis.