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

作者：Schwaighofer Anton^*; Schroeter Timon; Mika Sebastian; Laub Julian; ter Laak Antonius; Suelzle Detlev; Ganzer Ursula; Heinrich Nikolaus; Mueller Klaus Robert

来源：Journal of Chemical Information and Modeling, 2007, 47(2): 407-424.

DOI：10.1021/ci600205g

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.

• 出版日期2007-4