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Accurate solubility prediction with error bars for electrolytes: A machine learning approach

: Schwaighofer, A.; Schroeter, T.; Mika, S.; Laub, J.; Laak, A. ter; Sülzle, D.; Ganzer, U.; Heinrich, N.; Müller, K.-R.


Journal of chemical information and modeling 47 (2007), No.2, pp.407-424
ISSN: 1549-9596
ISSN: 0095-2338
EISSN: 1520-5142
Journal Article
Fraunhofer FIRST ()

Accurate in silico models for predicting aqueous solubility are needed in drug design and discovery and many other areas of chemical research. We present a statistical modeling of aqueous solubility based on measured data, using a Gaussian Process nonlinear regression model (GPsol). We compare our results with those of 14 scientific studies and 6 commercial tools. This shows that the developed model achieves much higher accuracy than available commercial tools for the prediction of solubility of electrolytes. On top of the high accuracy, the proposed machine learning model also provides error bars for each individual prediction.