Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers.

Tyzack, Jonathan D; Mussa, Hamse Y; Williamson, Mark J; Kirchmair, Johannes; Glen, Robert C

Tyzack, Jonathan D; Mussa, Hamse Y; Williamson, Mark J; Kirchmair, Johannes; Glen, Robert C.

Afiliação

Tyzack JD; Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK.
Mussa HY; Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK.
Williamson MJ; Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK.
Kirchmair J; ETH Zurich, Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, HCI G 474.2, Vladimir-Prelog-Weg 1-5/10, 8093 Zurich, Switzerland.
Glen RC; Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK.

J Cheminform ; 6: 29, 2014.

Article em En | MEDLINE | ID: mdl-24959208

Palavras-chave

2D; CUDA; Classification; Cytochrome P450; GPU; Metabolism; Probabilistic

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Cheminform Ano de publicação: 2014 Tipo de documento: Article

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