Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules. - Timon Schroeter; Anton Schwaighofer; Sebastian Mika; Antonius ter Laak; Detlev Sülzle; Ursula Ganzer; Nikolaus Heinrich; Klaus-Robert Müller (J. Comput. Aided Mol. Des., 2007)

Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach. - Anton Schwaighofer; Timon Schroeter; Sebastian Mika; Julian Laub; Antonius ter Laak; Detlev Sülzle; Ursula Ganzer; Nikolaus Heinrich; Klaus-Robert Müller (J. Chem. Inf. Model., 2007)