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10.3390/molecules26133950
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Article

DMSO Solubility Assessment for Fragment-Based Screening

by
Shamkhal Baybekov
1,
Gilles Marcou
1,
Pascal Ramos
2,
Olivier Saurel
2,
Jean-Luc Galzi
3,4 and
Alexandre Varnek
1,*
1
Laboratoire de Chémoinformatique UMR 7140 CNRS, Institut Le Bel, University of Strasbourg, 4 Rue Blaise Pascal, 67081 Strasbourg, France
2
Institut de Pharmacologie et de Biologie Structurale, Université de Toulouse CNRS, UPS, 205 Route de Narbonne, 31077 Toulouse, France
3
Biotechnologie et Signalisation Cellulaire UMR 7242 CNRS, École Supérieure de Biotechnologie de Strasbourg, University of Strasbourg, 300 Boulevard Sébastien Brant, 67412 Illkirch, France
4
ChemBioFrance—Chimiothèque Nationale UAR3035, 8 Rue de L’école Normale, CEDEX 05, 34296 Montpellier, France
*
Author to whom correspondence should be addressed.
Molecules 2021, 26(13), 3950; https://doi.org/10.3390/molecules26133950
Submission received: 4 June 2021 / Revised: 23 June 2021 / Accepted: 23 June 2021 / Published: 28 June 2021
(This article belongs to the Special Issue Advancing Cheminformatics—A Theme Issue in Honor of Professor Jürgen Bajorath)
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Abstract

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.
Keywords: DMSO solubility; QSPR; fragment-based screening; outlier detection; NMR DMSO solubility; QSPR; fragment-based screening; outlier detection; NMR
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MDPI and ACS Style

Baybekov, S.; Marcou, G.; Ramos, P.; Saurel, O.; Galzi, J.-L.; Varnek, A. DMSO Solubility Assessment for Fragment-Based Screening. Molecules 2021, 26, 3950. https://doi.org/10.3390/molecules26133950

AMA Style

Baybekov S, Marcou G, Ramos P, Saurel O, Galzi J-L, Varnek A. DMSO Solubility Assessment for Fragment-Based Screening. Molecules. 2021; 26(13):3950. https://doi.org/10.3390/molecules26133950

Chicago/Turabian Style

Baybekov, Shamkhal, Gilles Marcou, Pascal Ramos, Olivier Saurel, Jean-Luc Galzi, and Alexandre Varnek. 2021. "DMSO Solubility Assessment for Fragment-Based Screening" Molecules 26, no. 13: 3950. https://doi.org/10.3390/molecules26133950

APA Style

Baybekov, S., Marcou, G., Ramos, P., Saurel, O., Galzi, J.-L., & Varnek, A. (2021). DMSO Solubility Assessment for Fragment-Based Screening. Molecules, 26(13), 3950. https://doi.org/10.3390/molecules26133950

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