Advanced search
Publication Cover
Expert Opinion on Drug Metabolism & Toxicology Volume 5, 2009 - Issue 1
Submit an article Journal homepage
595
Views
53
CrossRef citations to date
0
Altmetric
Reviews

Computational toxicology: an overview of the sources of data and of modelling methods

Florian Nigsch Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44 (0) 1223 763 073; +44 (0) 1223 763 076; [email protected]
,
NJ Maximilan Macaluso Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44 (0) 1223 763 073; +44 (0) 1223 763 076; [email protected]
,
John BO Mitchell Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44 (0) 1223 763 073; +44 (0) 1223 763 076; [email protected]
&
Donatas Zmuidinavicius Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44 (0) 1223 763 073; +44 (0) 1223 763 076; [email protected]
Pages 1-14 | Published online: 19 Jan 2009

Citations (53)

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 (5)

P. Ruiz, E. Myshkin, P. Quigley, O. Faroon, J.S. Wheeler, M.M. Mumtaz & R.J. Brennan. (2013) Assessment of hydroxylated metabolites of polychlorinated biphenyls as potential xenoestrogens: a QSAR comparative analysis∗ . SAR and QSAR in Environmental Research 24:5, pages 393-416.
Read now
Robert D Combes. (2011) Challenges for computational structure–activity modelling for predicting chemical toxicity: future improvements?. Expert Opinion on Drug Metabolism & Toxicology 7:9, pages 1129-1140.
Read now
Svetlana Bureeva & Yuri Nikolsky. (2011) Quantitative knowledge-based analysis in compound safety assessment. Expert Opinion on Drug Metabolism & Toxicology 7:3, pages 287-298.
Read now
Aleksandra Mostrag-Szlichtyng, José-Manuel Zaldívar Comenges & Andrew P Worth. (2010) Computational toxicology at the European Commission's Joint Research Centre. Expert Opinion on Drug Metabolism & Toxicology 6:7, pages 785-792.
Read now
Melvin E. Andersen, Mustafa Al-Zoughool, Maxine Croteau, Margit Westphal & Daniel Krewski. (2010) The Future of Toxicity Testing. Journal of Toxicology and Environmental Health, Part B 13:2-4, pages 163-196.
Read now

Articles from other publishers (48)

Xuelian Jia, Tong Wang & Hao Zhu. (2023) Advancing Computational Toxicology by Interpretable Machine Learning. Environmental Science & Technology 57:46, pages 17690-17706.
Crossref
Stefano Fontana, Simone Braggio, Mauro Corsi, Rob Riley, Chris Strock, Jenifer Bradley, Caterina Virginio & Paul Walker. 2023. The Handbook of Medicinal Chemistry. The Handbook of Medicinal Chemistry 533 596 .
Nurud Diniyah, Md Badrul Alam, Ahsan Javed, Fanar Hamad Alshammari, Hee-Jeong Choi & Sang-Han Lee. (2023) In silico and docking studies on the binding activities of Keap1 of antioxidant compounds in non-oilseed legumes. Arabian Journal of Chemistry 16:1, pages 104414.
Crossref
Gulcin Tugcu, Hande Sipahi, Mohammad Charehsaz, Ahmet Aydın & Melek Türker Saçan. 2023. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development 519 537 .
Mohammad Mobashir, S. Pauliina Turunen, Mohammad Asrar Izhari, Ibraheem Mohammed Ashankyty, Thomas Helleday & Kaisa Lehti. (2022) An Approach for Systems-Level Understanding of Prostate Cancer from High-Throughput Data Integration to Pathway Modeling and Simulation. Cells 11:24, pages 4121.
Crossref
Jing Xu, Yanfen Hao, Zhiruo Yang, Wenjuan Li, Wenjing Xie, Yani Huang, Deliang Wang, Yuqing He, Yong Liang, Julius Matsiko & Pu Wang. (2022) Rubber Antioxidants and Their Transformation Products: Environmental Occurrence and Potential Impact. International Journal of Environmental Research and Public Health 19:21, pages 14595.
Crossref
Maxime Delmas, Olivier Filangi, Nils Paulhe, Florence Vinson, Christophe Duperier, William Garrier, Paul-Emeric Saunier, Yoann Pitarch, Fabien Jourdan, Franck Giacomoni & Clément Frainay. (2021) FORUM: building a Knowledge Graph from public databases and scientific literature to extract associations between chemicals and diseases. Bioinformatics 37:21, pages 3896-3904.
Crossref
Kenneth R. Still, Katherine D. Watson & Philip Wexler. 2020. Information Resources in Toxicology. Information Resources in Toxicology 11 32 .
Janet Olayemi Olugbodi, Marius Belmondo Tincho, Oluwafemi O. Oguntibeju, Mary Tolulope Olaleye & Afolabi Clement Akinmoladun. (2019) Glyphaea brevis – In vitro antioxidant and in silico biological activity of major constituents and molecular docking analyses. Toxicology in Vitro 59, pages 187-196.
Crossref
Muhammad Bilal, Eunkeu Oh, Rong Liu, Joyce C. Breger, Igor L. Medintz & Yoram Cohen. (2019) Bayesian Network Resource for Meta‐Analysis: Cellular Toxicity of Quantum Dots. Small 15:34, pages 1900510.
Crossref
K.S. Ramos & P. Bojang Jr. 2018. Comprehensive Toxicology. Comprehensive Toxicology 463 474 .
K.S. Ramos, T. Camenisch & Q. He. 2018. Comprehensive Toxicology. Comprehensive Toxicology 664 679 .
Igor I. Baskin. 2018. Computational Toxicology. Computational Toxicology 119 139 .
D. W. Boukhvalov & T. H. Yoon. (2017) Development of Theoretical Descriptors for Cytotoxicity Evaluation of Metallic Nanoparticles. Chemical Research in Toxicology 30:8, pages 1549-1555.
Crossref
Miri Lee, Jee-Hyun Hwang & Kyung-Min Lim. (2017) Alternatives to In Vivo Draize Rabbit Eye and Skin Irritation Tests with a Focus on 3D Reconstructed Human Cornea-Like Epithelium and Epidermis Models . Toxicological Research 33:3, pages 191-203.
Crossref
Hender Lopez, Erik G. Brandt, Alexander Mirzoev, Dmitry Zhurkin, Alexander Lyubartsev & Vladimir Lobaskin. 2017. Modelling the Toxicity of Nanoparticles. Modelling the Toxicity of Nanoparticles 173 206 .
Giuseppe Felice Mangiatordi, Domenico Alberga, Cosimo Damiano Altomare, Angelo Carotti, Marco Catto, Saverio Cellamare, Domenico Gadaleta, Gianluca Lattanzi, Francesco Leonetti, Leonardo Pisani, Angela Stefanachi, Daniela Trisciuzzi & Orazio Nicolotti. (2016) Mind the Gap! A Journey towards Computational Toxicology. Molecular Informatics 35:8-9, pages 294-308.
Crossref
Kathryn Z. Guyton & Michael D. Waters. 2016. Toxicogenomics in Predictive Carcinogenicity. Toxicogenomics in Predictive Carcinogenicity 247 279 .
Zhenquan Hu, Joël Wahl, Matthias Hamburger & Angelo Vedani. (2016) Molecular mechanisms of endocrine and metabolic disruption: An in silico study on antitrypanosomal natural products and some derivatives. Toxicology Letters 252, pages 29-41.
Crossref
Patricia Ruiz, Kundan Ingale, John S. Wheeler & Moiz Mumtaz. (2016) 3D QSAR studies of hydroxylated polychlorinated biphenyls as potential xenoestrogens. Chemosphere 144, pages 2238-2246.
Crossref
Julian E. Fuchs, Andreas Bender & Robert C. Glen. (2015) Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge. Molecular Informatics 34:9, pages 626-633.
Crossref
Mark T. Mc Auley, Hyunok Choi, Kathleen Mooney, Emily Paul & Veronica M. Miller. (2015) Systems Biology and Synthetic Biology: A New Epoch for Toxicology Research. Advances in Toxicology 2015, pages 1-14.
Crossref
Angelo Vedani, Max Dobler, Zhenquan Hu & Martin Smieško. (2015) OpenVirtualToxLab—A platform for generating and exchanging in silico toxicity data. Toxicology Letters 232:2, pages 519-532.
Crossref
Samantha L. Wilson, Mark Ahearne & Andrew Hopkinson. (2015) An overview of current techniques for ocular toxicity testing. Toxicology 327, pages 32-46.
Crossref
Mingzhu Zhao & Dongqing Wei. 2015. Advance in Structural Bioinformatics. Advance in Structural Bioinformatics 227 257 .
Simona Constantinescu, Shana J. Sturla, Giancarlo Marra, Bernd Wollscheid & Niko Beerenwinkel. 2015. Computational Systems Toxicology. Computational Systems Toxicology 371 392 .
A. Lawrence Gould. 2014. Statistical Methods for Evaluating Safety in Medical Product Development. Statistical Methods for Evaluating Safety in Medical Product Development 1 21 .
Kristine Kongsbak, Niels Hadrup, Karine Audouze & Anne Marie Vinggaard. (2014) Applicability of Computational Systems Biology in Toxicology. Basic & Clinical Pharmacology & Toxicology 115:1, pages 45-49.
Crossref
Subrata Pramanik & Kunal Roy. (2014) Exploring QSTR modeling and toxicophore mapping for identification of important molecular features contributing to the chemical toxicity in Escherichia coli. Toxicology in Vitro 28:2, pages 265-272.
Crossref
Mingzhu Zhao, Qiang Zhou, Wanghao Ma & Dong-Qing Wei. (2013) Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Current Databases, Methods, and Applications. Evidence-Based Complementary and Alternative Medicine 2013, pages 1-15.
Crossref
Hongmao Sun, Menghang Xia, Christopher P. Austin & Ruili Huang. (2012) Paradigm Shift in Toxicity Testing and Modeling. The AAPS Journal 14:3, pages 473-480.
Crossref
Haisu Ma & Hongyu Zhao. (2012) iFad: an integrative factor analysis model for drug-pathway association inference†. Bioinformatics 28:14, pages 1911-1918.
Crossref
Angelo Vedani, Max Dobler & Martin Smieško. (2012) VirtualToxLab — A platform for estimating the toxic potential of drugs, chemicals and natural products. Toxicology and Applied Pharmacology 261:2, pages 142-153.
Crossref
Ivan Rusyn, Alexander Sedykh, Yen Low, Kathryn Z. Guyton & Alexander Tropsha. (2012) Predictive Modeling of Chemical Hazard by Integrating Numerical Descriptors of Chemical Structures and Short-term Toxicity Assay Data. Toxicological Sciences 127:1, pages 1-9.
Crossref
Joshua F. Robinson, Jeroen L. A. Pennings & Aldert H. Piersma. 2012. Developmental Toxicology. Developmental Toxicology 347 371 .
Hiroshi TAKANE. (2011) Genetic Polymorphisms of <i>SLCO1B1</i> for Drug Pharmacokinetics and Its Clinical Implications薬物の体内動態に及ぼす<i>SLCO1B1</i>遺伝子多型の影響と臨床的意義. YAKUGAKU ZASSHI 131:11, pages 1589-1594.
Crossref
Jordi Mestres, Sharon D Bryant, Ismael Zamora & Johann Gasteiger. (2011) Shaping the future of safer innovative drugs in Europe. Nature Biotechnology 29:9, pages 789-790.
Crossref
John BO Mitchell. (2011) Informatics, machine learning and computational medicinal chemistry. Future Medicinal Chemistry 3:4, pages 451-467.
Crossref
Ivan Rusyn & George P. Daston. (2010) Computational Toxicology: Realizing the Promise of the Toxicity Testing in the 21st Century. Environmental Health Perspectives 118:8, pages 1047-1050.
Crossref
Lisa Michielan & Stefano Moro. (2010) Pharmaceutical Perspectives of Nonlinear QSAR Strategies. Journal of Chemical Information and Modeling 50:6, pages 961-978.
Crossref
R. D. Combes. (2010) Is computational toxicology withering on the vine?. Archives of Toxicology 84:4, pages 333-336.
Crossref
Josef Berger. (2010) Alternative haematotoxicological testing. Journal of Applied Biomedicine 8:1, pages 19-22.
Crossref
Thomas M. Polasek, Janani S. Sadagopal, David J. Elliot & John O. Miners. (2009) In vitro-in vivo extrapolation of zolpidem as a perpetrator of metabolic interactions involving CYP3A. European Journal of Clinical Pharmacology 66:3, pages 275-283.
Crossref
Paul A. GurbelUdaya S. Tantry. (2010) Combination Antithrombotic Therapies. Circulation 121:4, pages 569-583.
Crossref
K.S. Ramos, Q. He & H. Gao. 2010. Comprehensive Toxicology. Comprehensive Toxicology 623 640 .
Mark T. D. Cronin. 2010. Recent Advances in QSAR Studies. Recent Advances in QSAR Studies 305 325 .
Thomas M. Polasek, Sebastian Polak, Matthew P. Doogue, Amin Rostami-Hodjegan & John O. Miners. (2009) Assessment of inter-individual variability in predicted phenytoin clearance. European Journal of Clinical Pharmacology 65:12, pages 1203-1210.
Crossref
Angelo Vedani & Martin Smiesko. (2009) In Silico Toxicology in Drug Discovery — Concepts Based on Three-dimensional Models . Alternatives to Laboratory Animals 37:5, pages 477-496.
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.