Predicting lipophilicity of drug-discovery molecules using Gaussian process models

The lipophilicity of 14556 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.