Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics.

Rudik, Anastasia V; Dmitriev, Alexander V; Lagunin, Alexey A; Filimonov, Dmitry A; Poroikov, Vladimir V

Rudik, Anastasia V; Dmitriev, Alexander V; Lagunin, Alexey A; Filimonov, Dmitry A; Poroikov, Vladimir V.

Afiliação

Rudik AV; Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10/8 Pogodinskaya Str., Moscow, Russia 119121.
Dmitriev AV; Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10/8 Pogodinskaya Str., Moscow, Russia 119121.
Lagunin AA; Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10/8 Pogodinskaya Str., Moscow, Russia 119121 ; Medico-Biological Faculty, Pirogov Russian National Research Medical University, 1 Ostrovityanova Str., Moscow, Russia 117997.
Filimonov DA; Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10/8 Pogodinskaya Str., Moscow, Russia 119121.
Poroikov VV; Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry, 10/8 Pogodinskaya Str., Moscow, Russia 119121.

J Cheminform ; 8: 68, 2016.

Article em En | MEDLINE | ID: mdl-27994650

Palavras-chave

Aliphatic hydroxylation; Aromatic hydroxylation; Biotransformation; C-oxidation; Drug metabolism; LMNA descriptors; N-dealkylation; N-glucuronidation; N-oxidation; O-dealkylation; O-glucuronidation; P450; PASS; Prediction; Reacting atoms; S-oxidation; SOM; SOMP; Site of metabolism; Xenobiotic

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article