DMSO Solubility Assessment for Fragment-Based Screening

• Main Authors: Shamkhal Baybekov, Gilles Marcou, Pascal Ramos, Olivier Saurel, Jean-Luc Galzi, Alexandre Varnek
• Format: Article
• Language: English
• Published: MDPI AG 2021-06-01
• Series: Molecules
• Subjects: DMSO solubility; QSPR; fragment-based screening; outlier detection; NMR
• Online Access: https://www.mdpi.com/1420-3049/26/13/3950

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.