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Kinetic solubility: Experimental and machine-learning modeling perspectives

Shamkhal Baybekov1, Pierre Llompart1,2, Gilles Marcou1

  • 1Laboratoire de Chémoinformatique UMR 7140 CNRS, Institut Le Bel, University of Strasbourg, 4 Rue Blaise Pascal, 67081, Strasbourg, France.

Molecular Informatics
|December 27, 2023
PubMed
Summary

This study shows that kinetic solubility assays are reproducible and can be modeled. Predictive models for kinetic solubility are essential as it cannot be substituted by thermodynamic solubility in drug discovery.

Keywords:
QSPRcomparisonkinetic solubilitythermodynamic solubility

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