Predicting Lipophilicity of Drug‐Discovery Molecules using Gaussian Process Models
Timon Sebastian Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, Klaus‐Robert Müller · ChemMedChem · 2007
The lipophilicity of 14 556 library compounds at Bayer Schering was modeled using Gaussian process methodology. In a blind test with 7013 new drug-discovery molecules from the last few months, 81 % were predicted correctly within one log unit, compared with only 44 % achieved by commercial software. Predicted error bars exhibit close to ideal statistical properties, thereby allowing assessment of the model's domain of applicability.