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Predicting lipophilicity of drug-discovery molecules using Gaussian process models

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


ChemMedChem 2 (2007), No.9, pp.1265-1267
ISSN: 1860-7179
Journal Article
Fraunhofer FIRST ()

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.