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

BACKGROUND: The prediction of sites and products of metabolism in xenobiotic compounds is key to the development of new chemical entities, where screening potential metabolites for toxicity or unwanted side-effects is of crucial importance. In this work 2D topological fingerprints are used to encode...

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Hlavní autoři: Tyzack, Jonathan D, Mussa, Hamse Y, Williamson, Mark J, Kirchmair, Johannes, Glen, Robert C
Médium: Artigo
Jazyk:Inglês
Vydáno: BioMed Central 2014
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Research Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4047555/
https://ncbi.nlm.nih.gov/pubmed/24959208
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-6-29
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