Fiche publication
Date publication
juin 2021
Journal
Molecules (Basel, Switzerland)
Auteurs
Membres identifiés du Cancéropôle Est :
Dr GALZI Jean-Luc
Tous les auteurs :
Baybekov S, Marcou G, Ramos P, Saurel O, Galzi JL, Varnek A
Lien Pubmed
Résumé
In this paper, we report comprehensive experimental and chemoinformatics analyses of the solubility of small organic molecules ("fragments") in dimethyl sulfoxide (DMSO) in the context of their ability to be tested in screening experiments. Here, DMSO solubility of 939 fragments has been measured experimentally using an NMR technique. A Support Vector Classification model was built on the obtained data using the ISIDA fragment descriptors. The analysis revealed 34 outliers: experimental issues were retrospectively identified for 28 of them. The updated model performs well in 5-fold cross-validation (balanced accuracy = 0.78). The datasets are available on the Zenodo platform (DOI:10.5281/zenodo.4767511) and the model is available on the website of the Laboratory of Chemoinformatics.
Mots clés
DMSO solubility, NMR, QSPR, fragment-based screening, outlier detection
Référence
Molecules. 2021 Jun 28;26(13):
