DMSO Solubility Assessment for Fragment-Based Screening

Molecules

Jean-Luc Galzi¹  Pascal Ramos²  Olivier Saurel²  Gilles Marcou³  Shamkhal Baybekov³  Alexandre Varnek³ 

[1] Biotechnologie et Signalisation Cellulaire UMR 7242 CNRS, École Supérieure de Biotechnologie de Strasbourg, University of Strasbourg, 300 Boulevard Sébastien Brant, 67412 Illkirch, France;Institut de Pharmacologie et de Biologie Structurale, Université de Toulouse CNRS, UPS, 205 Route de Narbonne, 31077 Toulouse, France;Laboratoire de Chémoinformatique UMR 7140 CNRS, Institut Le Bel, University of Strasbourg, 4 Rue Blaise Pascal, 67081 Strasbourg, France;

关键词: DMSO solubility;    QSPR;    fragment-based screening;    outlier detection;    NMR;   

DOI  :  10.3390/molecules26133950

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown