Prediction of metabolites of epoxidation reaction in MetaTox.

Rudik, A V; Dmitriev, A V; Bezhentsev, V M; Lagunin, A A; Filimonov, D A; Poroikov, V V

Rudik, A V; Dmitriev, A V; Bezhentsev, V M; Lagunin, A A; Filimonov, D A; Poroikov, V V.

Rudik AV; a Institute of Biomedical Chemistry (IBMC) , Moscow , Russia.
Dmitriev AV; a Institute of Biomedical Chemistry (IBMC) , Moscow , Russia.
Bezhentsev VM; a Institute of Biomedical Chemistry (IBMC) , Moscow , Russia.
Lagunin AA; a Institute of Biomedical Chemistry (IBMC) , Moscow , Russia.
Filimonov DA; b Medico-biological Faculty , Pirogov Russian National Research Medical University , Moscow , Russia.
Poroikov VV; a Institute of Biomedical Chemistry (IBMC) , Moscow , Russia.

SAR QSAR Environ Res ; 28(10): 833-842, 2017 Oct.

Article en En | MEDLINE | ID: mdl-29157013

Asunto(s)

Biología Computacional/métodos; Compuestos Epoxi/metabolismo; Relación Estructura-Actividad Cuantitativa; Algoritmos; Teorema de Bayes; Sistema Enzimático del Citocromo P-450/metabolismo; Oxidación-Reducción; Programas Informáticos

Palabras clave

AUC, area under the ROC curve; Epoxidation; IAP, invariant accuracy of prediction; LMNA, labelled multilevel neighbourhoods of atom; LOO CV, leave-one-out cross-validation; MNA, multilevel neighbourhoods of atom; PASS; SOE, acute toxicity; SOM, site of metabolism; SoLA, structure with one labelled atom; biotransformation; metabolism; prediction; prediction of activity spectra for substances; reactive metabolite; tienilic acid; toxic metabolite; xenobiotics metabolism

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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Biología Computacional / Relación Estructura-Actividad Cuantitativa / Compuestos Epoxi Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Año: 2017 Tipo del documento: Article

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