Citations (49)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (4)
Md. Asad Ullah, Fatema Tuz Johora, Bishajit Sarkar, Yusha Araf & MD. Hasanur Rahman. (2020) Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study. Journal of Receptors and Signal Transduction 40:4, pages 324-338.
Read now
Read now
F. Zhang, M. Bartels, A. Clark, T. Erskine, T. Auernhammer, B. Bhhatarai, D. Wilson & S. Marty. (2018) Performance evaluation of the GastroPlusTM software tool for prediction of the toxicokinetic parameters of chemicals. SAR and QSAR in Environmental Research 29:11, pages 875-893.
Read now
Read now
Olga Scharkoi, Roland Becker, Susanne Esslinger, Marcus Weber & Irene Nehls. (2015) Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane. Molecular Simulation 41:7, pages 538-546.
Read now
Read now
Matthew Paul Gleeson & Dino Montanari. (2012) Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization. Expert Opinion on Drug Metabolism & Toxicology 8:11, pages 1435-1446.
Read now
Read now
Articles from other publishers (45)
Sakshi Arora, Shiva Satija, Aayushi Mittal, Saveena Solanki, Sanjay Kumar Mohanty, Vaibhav Srivastava, Debarka Sengupta, Diptiranjan Rout, Natarajan Arul Murugan, Roshan M. Borkar & Gaurav Ahuja. (2023) Unlocking The Mysteries of DNA Adducts with Artificial Intelligence. ChemBioChem.
Crossref
Crossref
Tanzina Akter, Mahim Chakma, Afsana Yeasmin Tanzina, Meheadi Hasan Rumi, Mst. Sharmin Sultana Shimu, Md. Abu Saleh, Shafi Mahmud, Saad Ahmed Sami & Talha Bin Emran. (2021) Curcumin Analogues as a Potential Drug against Antibiotic Resistant Protein, β-Lactamases and L, D-Transpeptidases Involved in Toxin Secretion in Salmonella typhi: A Computational Approach. BioMedInformatics 2:1, pages 77-100.
Crossref
Crossref
Xiaoxiao Zhang, Minjie Xu, Zengrui Wu, Guixia Liu, Yun Tang & Weihua Li. (2021) Assessment of CYP2C9 Structural Models for Site of Metabolism Prediction. ChemMedChem 16:11, pages 1755-1764.
Crossref
Crossref
Agnieszka Potęga, Dorota Żelaszczyk & Zofia Mazerska. (2020) Electrochemical and in silico approaches for liver metabolic oxidation of antitumor-active triazoloacridinone C-1305. Journal of Pharmaceutical Analysis 10:4, pages 376-384.
Crossref
Crossref
Hiroaki Edamatsu, Masataka Yagawa, Shinichi Ikushiro, Toshiyuki Sakaki, Yoshiaki Nakagawa, Hisashi Miyagawa & Miki Akamatsu. (2020) Identification and in silico prediction of metabolites of tebufenozide derivatives by major human cytochrome P450 isoforms. Bioorganic & Medicinal Chemistry 28:9, pages 115429.
Crossref
Crossref
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.
Crossref
Crossref
Agnieszka Potęga, Dorota Żelaszczyk & Zofia Mazerska. (2019) Electrochemical simulation of metabolism for antitumor-active imidazoacridinone C-1311 and in silico prediction of drug metabolic reactions. Journal of Pharmaceutical and Biomedical Analysis 169, pages 269-278.
Crossref
Crossref
Yu Zhang, Leiting Ouyang, Xi Mai, Huanlu Wang, Shuhao Liu, Huifen Zeng, Ting Chen & Jian Li. (2019) Use of UHPLC-QTOF-MS/MS with combination of in silico approach for distributions and metabolites profile of flavonoids after oral administration of Niuhuang Shangqing tablets in rats. Journal of Chromatography B 1114-1115, pages 55-70.
Crossref
Crossref
Clare Vickers, Gisela Backfisch, Frank Oellien, Isabel Piel & Udo E. W. Lange. (2018) Enzymatic Late‐Stage Oxidation of Lead Compounds with Solubilizing Biomimetic Docking/Protecting groups. Chemistry – A European Journal 24:68, pages 17936-17947.
Crossref
Crossref
XuYan Fu, ShuaiBing He, Li Du, ZhaoLei Lv, Yi Zhang, Qian Zhang & Yun Wang. (2018) Using chemical bond-based method to predict site of metabolism for five biotransformations mediated by CYP 3A4, 2D6, and 2C9. Biochemical Pharmacology 152, pages 302-314.
Crossref
Crossref
Jiajia Meng, Shiliang Li, Xiaofeng Liu, Mingyue Zheng & Honglin Li. (2017) RD-Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug-like molecules. Chemistry Central Journal 11:1.
Crossref
Crossref
Madhuri Vaghela, Niteshkumar Sahu, Prashant Kharkar & Nancy Pandita. (2017) In vivo pharmacokinetic interaction by ethanolic extract of Gymnema sylvestre with CYP2C9 (Tolbutamide), CYP3A4 (Amlodipine) and CYP1A2 (Phenacetin) in rats. Chemico-Biological Interactions 278, pages 141-151.
Crossref
Crossref
Martin Šícho, Christina de Bruyn Kops, Conrad Stork, Daniel Svozil & Johannes Kirchmair. (2017) FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity. Journal of Chemical Information and Modeling 57:8, pages 1832-1846.
Crossref
Crossref
Shuaibing He, Manman Li, Xiaotong Ye, Hongyu Wang, Wenkang Yu, Wenjing He, Yun Wang & Yanjiang Qiao. (2017) Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond. Bioinformatics 33:3, pages 363-372.
Crossref
Crossref
Matthew L. Danielson, Bingjie Hu, Jie Shen & Prashant V. Desai. 2017. Translating Molecules into Medicines. Translating Molecules into Medicines
81
117
.
Jonathan D. TyzackPeter A. HuntMatthew D. Segall. (2016) Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations. Journal of Chemical Information and Modeling 56:11, pages 2180-2193.
Crossref
Crossref
Shuai-Bing He, Man-Man Li, Bai-Xia Zhang, Xiao-Tong Ye, Ran-Feng Du, Yun Wang & Yan-Jiang Qiao. (2016) Construction of Metabolism Prediction Models for CYP450 3A4, 2D6, and 2C9 Based on Microsomal Metabolic Reaction System. International Journal of Molecular Sciences 17:10, pages 1686.
Crossref
Crossref
Yufeng J. Tseng, Bo-Han Su, Ming-Tsung Hsu & Olivia A. Lin. 2016. Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath. Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015: Jürgen Bajorath
283
329
.
Anna Tomberg, Joshua Pottel, Zhaomin Liu, Paul Labute & Nicolas Moitessier. (2015) Understanding P450‐mediated Bio‐transformations into Epoxide and Phenolic Metabolites. Angewandte Chemie International Edition 54:46, pages 13743-13747.
Crossref
Crossref
Anna Tomberg, Joshua Pottel, Zhaomin Liu, Paul Labute & Nicolas Moitessier. (2015) Understanding P450‐mediated Bio‐transformations into Epoxide and Phenolic Metabolites. Angewandte Chemie 127:46, pages 13947-13951.
Crossref
Crossref
Naoki Shirotani, Moe Togawa, Shinichi Ikushiro, Toshiyuki Sakaki, Toshiyuki Harada, Hisashi Miyagawa, Masayoshi Matsui, Hirohisa Nagahori, Kazuki Mikata, Kazuhiko Nishioka, Nobuhiro Hirai & Miki Akamatsu. (2015) Identification and in silico prediction of metabolites of the model compound, tebufenozide by human CYP3A4 and CYP2C19. Bioorganic & Medicinal Chemistry 23:20, pages 6594-6601.
Crossref
Crossref
Alexander V. LyubimovRodolpho C. Braga, Vinicius M. Alves, Flavia C. Silva & Carolina H. Andrade. 2011. Encyclopedia of Drug Metabolism and Interactions. Encyclopedia of Drug Metabolism and Interactions
1
28
.
Lars Olsen, Chris Oostenbrink & Flemming Steen Jørgensen. (2015) Prediction of cytochrome P450 mediated metabolism. Advanced Drug Delivery Reviews 86, pages 61-71.
Crossref
Crossref
Jonathan D Tyzack, Hamse Y Mussa, Mark J Williamson, Johannes Kirchmair & Robert C Glen. (2014) Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. Journal of Cheminformatics 6:1.
Crossref
Crossref
Preeti Pragyan, Siddharth S. Kesharwani, Prajwal P. Nandekar, Vijay Rathod & Abhay T. Sangamwar. (2014) Predicting drug metabolism by CYP1A1, CYP1A2, and CYP1B1: insights from MetaSite, molecular docking and quantum chemical calculations. Molecular Diversity 18:4, pages 865-878.
Crossref
Crossref
Lu Tan & Johannes Kirchmair. 2014. Drug Metabolism Prediction. Drug Metabolism Prediction
27
52
.
Gisela Br?nd?n, Tove Sj?gren, Volker Schnecke & Yafeng Xue. (2014) Structure-based ligand design to overcome CYP inhibition in drug discovery projects. Drug Discovery Today 19:7, pages 905-911.
Crossref
Crossref
Anastasia V. Rudik, Alexander V. Dmitriev, Alexey A. Lagunin, Dmitry A. Filimonov & Vladimir V. Poroikov. (2014) Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm. Journal of Chemical Information and Modeling 54:2, pages 498-507.
Crossref
Crossref
Ákos Tarcsay & György M. Keserű. 2014. Protein Modelling. Protein Modelling
287
322
.
Youngjin Choi, In-Cheol Kang, Eunae Cho, Jaebum Kim, Karpjoo Jeong & Seunho Jung. (2013) Molecular Docking and Molecular Dynamics Simulations of the Kinase Domain Inhibitor for an Epidermal Growth Factor Receptor. Bulletin of the Korean Chemical Society 34:8, pages 2515-2518.
Crossref
Crossref
Joel A. Krauser. (2013) A perspective on tritium versus carbon-14: ensuring optimal label selection in pharmaceutical research and development. Journal of Labelled Compounds and Radiopharmaceuticals 56:9-10, pages 441-446.
Crossref
Crossref
Jonathan D. Tyzack, Mark J. Williamson, Rubben Torella & Robert C. Glen. (2013) Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis. Journal of Chemical Information and Modeling 53:6, pages 1294-1305.
Crossref
Crossref
Axel Pähler & Andreas Brink. (2013) Software aided approaches to structure-based metabolite identification in drug discovery and development. Drug Discovery Today: Technologies 10:1, pages e207-e217.
Crossref
Crossref
Gabriele Cruciani, Massimo Baroni, Paolo Benedetti, Laura Goracci & Cosimo Gianluca Fortuna. (2013) Exposition and reactivity optimization to predict sites of metabolism in chemicals. Drug Discovery Today: Technologies 10:1, pages e155-e165.
Crossref
Crossref
Alfred Zimmerlin & Michael Kiffe. (2013) Fixing clearance as early as lead optimization using high throughput in vitro incubations in combination with exact mass detection and automatic structure elucidation of metabolites. Drug Discovery Today: Technologies 10:1, pages e191-e198.
Crossref
Crossref
Mariana C. Sousa, Rodolpho C. Braga, Bertilha A.S. Cintra, Valéria de Oliveira & Carolina H. Andrade. (2013) In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9. Food Research International 50:1, pages 102-110.
Crossref
Crossref
Hans Matter & Wolfgang Schmider. 2013. Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays. Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays
1005
1052
.
Megan L Peach, Alexey V Zakharov, Ruifeng Liu, Angelo Pugliese, Gregory Tawa, Anders Wallqvist & Marc C Nicklaus. (2012) Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software. Future Medicinal Chemistry 4:15, pages 1907-1932.
Crossref
Crossref
Valérie Campagna-Slater, Joshua Pottel, Eric Therrien, Louis-David Cantin & Nicolas Moitessier. (2012) Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s. Journal of Chemical Information and Modeling 52:9, pages 2471-2483.
Crossref
Crossref
W. J. S. Lockley, A. McEwen & R. Cooke. (2012) Tritium: a coming of age for drug discovery and development ADME studies. Journal of Labelled Compounds and Radiopharmaceuticals 55:7, pages 235-257.
Crossref
Crossref
Johannes Kirchmair, Mark J. Williamson, Jonathan D. Tyzack, Lu Tan, Peter J. Bond, Andreas Bender & Robert C. Glen. (2012) Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms. Journal of Chemical Information and Modeling 52:3, pages 617-648.
Crossref
Crossref
Ya-Wen Hsiao, Carl Petersson, Mats A. Svensson & Ulf Norinder. (2012) A Pragmatic Approach Using First-Principle Methods to Address Site of Metabolism with Implications for Reactive Metabolite Formation. Journal of Chemical Information and Modeling 52:3, pages 686-695.
Crossref
Crossref
Brooks McPhail, Yunfeng Tie, Huixiao Hong, Bruce A. Pearce, Laura K. Schnackenberg, Weigong Ge, Luis G. ValerioJr.Jr., James C. Fuscoe, Weida Tong, Dan A. Buzatu, Jon G. Wilkes, Bruce A. Fowler, Eugene Demchuk & Richard D. Beger. (2012) Modeling Chemical Interaction Profiles: I. Spectral Data-Activity Relationship and Structure-Activity Relationship Models for Inhibitors and Non-inhibitors of Cytochrome P450 CYP3A4 and CYP2D6 Isozymes. Molecules 17:3, pages 3383-3406.
Crossref
Crossref
Svava Ósk Jónsdóttir, Tine Ringsted, Nikolai G. Nikolov, Marianne Dybdahl, Eva Bay Wedebye & Jay R. Niemelä. (2012) Identification of cytochrome P450 2D6 and 2C9 substrates and inhibitors by QSAR analysis. Bioorganic & Medicinal Chemistry 20:6, pages 2042-2053.
Crossref
Crossref
H. T'jollyn, K. Boussery, R. J. Mortishire-Smith, K. Coe, B. De Boeck, J. F. Van Bocxlaer & G. Mannens. (2011) Evaluation of Three State-of-the-Art Metabolite Prediction Software Packages (Meteor, MetaSite, and StarDrop) through Independent and Synergistic Use. Drug Metabolism and Disposition 39:11, pages 2066-2075.
Crossref
Crossref