A collection of aqueous kinetic solubility datasets

A collection of aqueous kinetic solubility datasets
Updated at: 16/02/2024
Unlock the secrets of drug solubility and improve high-throughput screening with this comprehensive collection of aqueous kinetic solubility datasets.

Kinetic solubility is a critical parameter in the early stages of drug discovery. Starting from stock solutions, high-throughput kinetic solubility assays is one of the very first step in the identification of lead compounds for drug design and chemical probes for biology. In contrast, thermodynamic solubility measurements come into play at the end of a compound development. This parameter is used for formulation development and ensuring a drug's stability and effectiveness in various dosage forms.

The dataset collection presented here contains information from diverse kinetic solubility campaigns. Researchers can use these datasets for several purposes. First, they enable the assessment of solubility measurement consistency across different laboratories, ensuring the reliability of experimental results. Second, they can train quantitative structure-property relationship (QSPR) predictive models on these data. Third, this collection of aqueous kinetic solubility datasets facilitates the exploration of the relationship between kinetic and thermodynamic solubility data. Understanding this connection provides insights into how compounds behave as they progress through the drug development pipeline.

In summary, the dataset collection provided here contribute to more efficient drug discovery and development processes, ultimately benefitting innovation in medicinal chemistry.

Baybekov, Shamkhal; Llompart , Pierre; Marcou, Gilles; Gizzi, Patrick; Galzi, Jean-Luc; Ramos, Pascal; Saurel, Olivier; Bourban, Claire; Minoletti, Claire; Varnek, Alexandre, 2023, "Données de réplication pour : Kinetic solubility: experimental and machine-learning modeling perspectives", https://doi.org/10.57745/ZWS0WC, Recherche Data Gouv, V1