DMSO Solubility Assessment for Fragment-Based Screening
Shamkhal Baybekov,
Gilles Marcou,
Pascal Ramos,
Olivier Saurel,
Jean-Luc Galzi,
Alexandre Varnek
Affiliations
Shamkhal Baybekov
Laboratoire de Chémoinformatique UMR 7140 CNRS, Institut Le Bel, University of Strasbourg, 4 Rue Blaise Pascal, 67081 Strasbourg, France
Gilles Marcou
Laboratoire de Chémoinformatique UMR 7140 CNRS, Institut Le Bel, University of Strasbourg, 4 Rue Blaise Pascal, 67081 Strasbourg, France
Pascal Ramos
Institut de Pharmacologie et de Biologie Structurale, Université de Toulouse CNRS, UPS, 205 Route de Narbonne, 31077 Toulouse, France
Olivier Saurel
Institut de Pharmacologie et de Biologie Structurale, Université de Toulouse CNRS, UPS, 205 Route de Narbonne, 31077 Toulouse, France
Jean-Luc Galzi
Biotechnologie et Signalisation Cellulaire UMR 7242 CNRS, École Supérieure de Biotechnologie de Strasbourg, University of Strasbourg, 300 Boulevard Sébastien Brant, 67412 Illkirch, France
Alexandre Varnek
Laboratoire de Chémoinformatique UMR 7140 CNRS, Institut Le Bel, University of Strasbourg, 4 Rue Blaise Pascal, 67081 Strasbourg, France
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.
