ArticleMolecules (Basel, Switzerland)2025
Duality of Simplicity and Accuracy in QSPR: A Machine Learning Framework for Predicting Solubility of Selected Pharmaceutical Acids in Deep Eutectic Solvents.
Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- When Does Machine Learning Add Value over Theory? Predicting API Solubility in Binary Mixtures with COSMO-RS and DOOIT2 Across Diverse and Homogeneous Systems.Molecules (Basel, Switzerland) · 2026Article
- Navigating the Solubility Landscape of APIs in Deep Eutectic Solvents: A Data-Driven Thermodynamic Taxonomy of Solvation Regimes and Mechanisms.Molecules (Basel, Switzerland) · 2026Article
- Evaluating the Effectiveness of Reference Solvent Solubility Calculations for Binary Mixtures Based on Pure Solvent Solubility: The Case of Phenolic Acids.Molecules (Basel, Switzerland) · 2025Article
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Authors and funding
5 authors.
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Abstract
We present a systematic machine learning study of the solubility of diverse pharmaceutical acids in deep eutectic solvents (DESs). Using an automated Dual-Objective Optimization with Iterative feature pruning (DOO-IT) framework, we analyze a solubility dataset compiled from the literature for ten pharmaceutically important carboxylic acids and augment it with new measurements for mefenamic and niflumic acids in choline chloride- and menthol-based DESs, yielding N = 1020 data points. The data-driven multi-criterion measure is applied for final model selection among all collected accurate and parsimonious models. This three-step procedure enables extensive exploration of the model's hyperspace and effective selection of models fulfilling notable accuracy, simplicity, and also persistency of the descriptors selected during model development. The dual-solution landscape clarifies the trade-off between complexity and cost in QSPR for DES systems and shows that physically meaningful energetic descriptors can replace or enhance explicit COSMO-RS predictions depending on the application.
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Registered trials
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