Predicting lipophilicity of drug-discovery molecules using Gaussian process models

Timon S. Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, Klaus Muller

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

(Figure Presented) 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.

Original languageEnglish
Pages (from-to)1265-1267
Number of pages3
JournalChemMedChem
Volume2
Issue number9
DOIs
Publication statusPublished - 2007 Sep 10
Externally publishedYes

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Drug Discovery
Libraries
Software
Molecules

Keywords

  • Domain of applicability
  • Drug design
  • Gaussian process
  • Lipophilicity
  • Machine learning

ASJC Scopus subject areas

  • Pharmacology, Toxicology and Pharmaceutics(all)
  • Organic Chemistry
  • Molecular Medicine

Cite this

Schroeter, T. S., Schwaighofer, A., Mika, S., Ter Laak, A., Suelzle, D., Ganzer, U., ... Muller, K. (2007). Predicting lipophilicity of drug-discovery molecules using Gaussian process models. ChemMedChem, 2(9), 1265-1267. https://doi.org/10.1002/cmdc.200700041

Predicting lipophilicity of drug-discovery molecules using Gaussian process models. / Schroeter, Timon S.; Schwaighofer, Anton; Mika, Sebastian; Ter Laak, Antonius; Suelzle, Detlev; Ganzer, Ursula; Heinrich, Nikolaus; Muller, Klaus.

In: ChemMedChem, Vol. 2, No. 9, 10.09.2007, p. 1265-1267.

Research output: Contribution to journalArticle

Schroeter, TS, Schwaighofer, A, Mika, S, Ter Laak, A, Suelzle, D, Ganzer, U, Heinrich, N & Muller, K 2007, 'Predicting lipophilicity of drug-discovery molecules using Gaussian process models', ChemMedChem, vol. 2, no. 9, pp. 1265-1267. https://doi.org/10.1002/cmdc.200700041
Schroeter TS, Schwaighofer A, Mika S, Ter Laak A, Suelzle D, Ganzer U et al. Predicting lipophilicity of drug-discovery molecules using Gaussian process models. ChemMedChem. 2007 Sep 10;2(9):1265-1267. https://doi.org/10.1002/cmdc.200700041
Schroeter, Timon S. ; Schwaighofer, Anton ; Mika, Sebastian ; Ter Laak, Antonius ; Suelzle, Detlev ; Ganzer, Ursula ; Heinrich, Nikolaus ; Muller, Klaus. / Predicting lipophilicity of drug-discovery molecules using Gaussian process models. In: ChemMedChem. 2007 ; Vol. 2, No. 9. pp. 1265-1267.
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