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Drug Metabolism Reviews Volume 47, 2015 - Issue 3
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Review Article

Computational predictions of the site of metabolism of cytochrome P450 2D6 substrates: comparative analysis, molecular docking, bioactivation and toxicological implications

Kevin A. FordDepartment of Safety Assessment, Correspondence[email protected]
,
Gregory RyslikDepartment of Nonclinical Biostatistics and
,
Jasleen SodhiDepartment of Drug Metabolism and Pharmacokinetics, Genentech, Inc., South San Francisco, CA, USA, and
,
Jason HalladayDepartment of Drug Metabolism and Pharmacokinetics, Anacor Pharmaceuticals, Inc., Palo Alto, CA, USA
,
Dolo DiazDepartment of Safety Assessment,
,
Donna DambachDepartment of Safety Assessment,
&
Melisa MasudaDepartment of Safety Assessment,
show all
Pages 291-319 | Received 21 Jan 2015, Accepted 28 Apr 2015, Published online: 29 May 2015

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Laura E. Russell, Mary Alexandra Schleiff, Eric Gonzalez, Aaron G. Bart, Fabio Broccatelli, Jessica H. Hartman, W. Griffith Humphreys, Volker M. Lauschke, Iain Martin, Chukwunonso Nwabufo, Bhagwat Prasad, Emily E. Scott, Matthew Segall, Ryan Takahashi, Mitchell E. Taub & Jasleen K. Sodhi. (2020) Advances in the study of drug metabolism – symposium report of the 12th Meeting of the International Society for the Study of Xenobiotics (ISSX). Drug Metabolism Reviews 52:3, pages 395-407.
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Articles from other publishers (13)

Yanjun Feng, Changda Gong, Jieyu Zhu, Guixia Liu, Yun Tang & Weihua Li. (2023) Prediction of Sites of Metabolism of CYP3A4 Substrates Utilizing Docking-Derived Geometric Features. Journal of Chemical Information and Modeling 63:13, pages 4158-4169.
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Angelica Mazzolari, Pietro Perazzoni, Emanuela Sabato, Filippo Lunghini, Andrea R. Beccari, Giulio Vistoli & Alessandro Pedretti. (2023) MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database. International Journal of Molecular Sciences 24:13, pages 11064.
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Yunshuo Zhao, Xiaotong Chen, Zhe Ding, Chuanjie He, Guanfei Gao, Sifan Lyu, Yanfeng Gao & Jiangfeng Du. (2021) Identification of Novel CD39 Inhibitors Based on Virtual Screening and Enzymatic Assays. Journal of Chemical Information and Modeling 62:21, pages 5289-5304.
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Rui Zhu, Yang Liu, Yueying Yang, Qing Min, Hua Li & Lixia Chen. (2022) Cytochrome P450 Monooxygenases Catalyse Steroid Nucleus Hydroxylation with Regio‐ and Stereo‐Selectivity. Advanced Synthesis & Catalysis 364:16, pages 2701-2719.
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Fabian Philipp Kreutzer, Anna Meinecke, Kevin Schmidt, Jan Fiedler & Thomas Thum. (2022) Alternative strategies in cardiac preclinical research and new clinical trial formats. Cardiovascular Research 118:3, pages 746-762.
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Sankha Bhattacharya. (2021) A Note on Robotics and Artificial Intelligence in Pharmacy. Applied Drug Research, Clinical Trials and Regulatory Affairs 8:2, pages 125-134.
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Mpho Phehello Ngoepe & Sharon Moeno. (2021) Evaluation of Pipemidic Acid Derivatives for Potential Antimicrobial Activity Application: In silico Studies on Bioactivity. Letters in Drug Design & Discovery 18:2, pages 172-182.
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D.R. Tonholo, V.G. Maltarollo, T. Kronenberger, I.R. Silva, P.O. Azevedo, R.B. Oliveira, L.C.R. Souza & C.A. Tagliati. (2020) Preclinical toxicity of innovative molecules: In vitro, in vivo and metabolism prediction. Chemico-Biological Interactions 315, pages 108896.
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Pramod C. Nair, Ross A. McKinnon & John O. Miners. (2019) Computational Prediction of the Site(s) of Metabolism and Binding Modes of Protein Kinase Inhibitors Metabolized by CYP3A4. Drug Metabolism and Disposition 47:6, pages 616-631.
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Marco Montefiori, Casper Lyngholm-Kjærby, Anthony Long, Lars Olsen & Flemming Steen Jørgensen. (2019) Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism. Computational and Structural Biotechnology Journal 17, pages 345-351.
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Kin Sing Stephen Lee, Niel M. Henriksen, Connie J. Ng, Jun Yang, Weitao Jia, Christophe Morisseau, Armann Andaya, Michael K. Gilson & Bruce D. Hammock. (2017) Probing the orientation of inhibitor and epoxy-eicosatrienoic acid binding in the active site of soluble epoxide hydrolase. Archives of Biochemistry and Biophysics 613, pages 1-11.
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R.E. White. 2017. Comprehensive Medicinal Chemistry III. Comprehensive Medicinal Chemistry III 1 33 .
Vaibhav A. DixitShirish Deshpande. (2016) Advances in Computational Prediction of Regioselective and Isoform-Specific Drug Metabolism Catalyzed by CYP450s.. ChemistrySelect 1:20, pages 6571-6597.
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