Advanced search
Publication Cover
SAR and QSAR in Environmental Research Volume 28, 2017 - Issue 10: Special Issue: 9th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2017) - Part 1. Guest Editors: A.K. Saxena and M. Saxena
Submit an article Journal homepage
451
Views
20
CrossRef citations to date
0
Altmetric
Special Issue: 9th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2017) - Part 1. Guest Editors: A.K. Saxena and M. Saxena

In silico prediction of multiple-category classification model for cytochrome P450 inhibitors and non-inhibitors using machine-learning methodFootnote$

J. H. LeeNational Leading Research Laboratory (NLRL) of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, Republic of Korea
,
S. BasithNational Leading Research Laboratory (NLRL) of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, Republic of Korea
,
M. CuiNational Leading Research Laboratory (NLRL) of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, Republic of Korea
,
B. KimNational Leading Research Laboratory (NLRL) of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, Republic of Korea
&
S. ChoiNational Leading Research Laboratory (NLRL) of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, Republic of KoreaCorrespondence[email protected]
Pages 863-874 | Received 27 Oct 2017, Accepted 29 Oct 2017, Published online: 29 Nov 2017

Citations (20)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (1)

A.V. Dmitriev, D.A. Filimonov, A.V. Rudik, P.V. Pogodin, D.A. Karasev, A.A. Lagunin & V.V. Poroikov. (2019) Drug-drug interaction prediction using PASS. SAR and QSAR in Environmental Research 30:9, pages 655-664.
Read now

Articles from other publishers (19)

Sunghwan Kim & Evan E. Bolton. 2024. Open Access Databases and Datasets for Drug Discovery. Open Access Databases and Datasets for Drug Discovery 39 66 .
Benjamin Weiser, Jérôme Genzling, Mihai Burai-Patrascu, Ophélie Rostaing & Nicolas Moitessier. (2023) Machine learning-augmented docking. 1. CYP inhibition prediction. Digital Discovery 2:6, pages 1841-1849.
Crossref
Tuan Xu, Md Kabir, Srilatha Sakamuru, Pranav Shah, Elias C. Padilha, Deborah K. Ngan, Menghang Xia, Xin Xu, Anton Simeonov & Ruili Huang. (2023) Predictive Models for Human Cytochrome P450 3A7 Selective Inhibitors and Substrates. Journal of Chemical Information and Modeling 63:3, pages 846-855.
Crossref
Mandeep Kumar, T. P. Nhung Nguyen, Jasleen Kaur, Thakur Gurjeet Singh, Divya Soni, Randhir Singh & Puneet Kumar. (2023) Opportunities and challenges in application of artificial intelligence in pharmacology. Pharmacological Reports 75:1, pages 3-18.
Crossref
Minyao Qiu, Xiaoqi Liang, Siyao Deng, Yufang Li, Yanlan Ke, Pingqing Wang & Hu Mei. (2022) A unified GCNN model for predicting CYP450 inhibitors by using graph convolutional neural networks with attention mechanism. Computers in Biology and Medicine 150, pages 106177.
Crossref
Han Li, Xinyi Zhao, Shuya Li, Fangping Wan, Dan Zhao & Jianyang Zeng. (2022) Improving molecular property prediction through a task similarity enhanced transfer learning strategy. iScience 25:10, pages 105231.
Crossref
Yelena Guttman & Zohar Kerem. (2022) Computer-Aided (In Silico) Modeling of Cytochrome P450-Mediated Food–Drug Interactions (FDI). International Journal of Molecular Sciences 23:15, pages 8498.
Crossref
Yelena Guttman & Zohar Kerem. (2022) Dietary Inhibitors of CYP3A4 Are Revealed Using Virtual Screening by Using a New Deep-Learning Classifier. Journal of Agricultural and Food Chemistry 70:8, pages 2752-2761.
Crossref
Elodie Goldwaser, Catherine Laurent, Nathalie Lagarde, Sylvie Fabrega, Laure Nay, Bruno O. Villoutreix, Christian Jelsch, Arnaud B. Nicot, Marie-Anne Loriot & Maria A. Miteva. (2022) Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9. PLOS Computational Biology 18:1, pages e1009820.
Crossref
Wojciech Plonka, Conrad Stork, Martin Šícho & Johannes Kirchmair. (2021) CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes. Bioorganic & Medicinal Chemistry 46, pages 116388.
Crossref
Anita Rácz, Dávid Bajusz, Ramón Alain Miranda-Quintana & Károly Héberger. (2021) Machine learning models for classification tasks related to drug safety. Molecular Diversity 25:3, pages 1409-1424.
Crossref
Sunghwan Kim, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, Benjamin A Shoemaker, Paul A Thiessen, Bo Yu, Leonid Zaslavsky, Jian Zhang & Evan E Bolton. (2021) PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Research 49:D1, pages D1388-D1395.
Crossref
Anita Rácz & György M. Keserű. (2020) Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling. Journal of Computer-Aided Molecular Design 34:8, pages 831-839.
Crossref
Priyanka Banerjee, Mathias Dunkel, Emanuel Kemmler & Robert Preissner. (2020) SuperCYPsPred—a web server for the prediction of cytochrome activity. Nucleic Acids Research 48:W1, pages W580-W585.
Crossref
Harutoshi Kato. (2020) Computational prediction of cytochrome P450 inhibition and induction. Drug Metabolism and Pharmacokinetics 35:1, pages 30-44.
Crossref
Kiani, Ranaghan, Jabeen & Mulholland. (2019) Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors. International Journal of Molecular Sciences 20:18, pages 4468.
Crossref
Yusra Sajid Kiani & Ishrat Jabeen. (2019) Exploring the Chemical Space of Cytochrome P450 Inhibitors Using Integrated Physicochemical Parameters, Drug Efficiency Metrics and Decision Tree Models. Computation 7:2, pages 26.
Crossref
Balachandran Manavalan, Rajiv Gandhi Govindaraj, Tae Hwan Shin, Myeong Ok Kim & Gwang Lee. (2018) iBCE-EL: A New Ensemble Learning Framework for Improved Linear B-Cell Epitope Prediction. Frontiers in Immunology 9.
Crossref
Shaherin Basith, Minghua Cui, Stephani J. Y. Macalino, Jongmi Park, Nina A. B. Clavio, Soosung Kang & Sun Choi. (2018) Exploring G Protein-Coupled Receptors (GPCRs) Ligand Space via Cheminformatics Approaches: Impact on Rational Drug Design. Frontiers in Pharmacology 9.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.