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Computational toxicology: a tool for all industries
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/minf.201000160openalex-snapshot
Predictivity of Simulated ADME AutoQSAR Models over Time
inferredcites →https://doi.org/10.1002/minf.201000164openalex-snapshot
In Silico Studies of the Relationship Between Chemical Structure and Drug Induced Phospholipidosis
inferredcites →https://doi.org/10.1007/s10822-005-9029-8openalex-snapshot
Automated QSPR through Competitive Workflow
inferredcites →https://doi.org/10.1007/s11030-005-9001-5openalex-snapshot
Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity
inferredcites →https://doi.org/10.1016/0045-6535(92)90280-5openalex-snapshot
Classifying environmental pollutants
inferredcites →https://doi.org/10.1016/0165-1218(89)90037-2openalex-snapshot
Classification according to chemical structure, mutagenicity to Salmonella and level of carcinogenicity of a further 42 chemicals tested for carcinogenicity by the U.S. National Toxicology Program
inferredcites →https://doi.org/10.1016/0378-4274(95)03373-sopenalex-snapshot
Development of structure-activity relationship rules for predicting carcinogenic potential of chemicals
inferredcites →https://doi.org/10.1016/0887-2333(94)90244-5openalex-snapshot
An expert system rulebase for identifying contact allergens
inferredcites →https://doi.org/10.1016/j.bmc.2011.03.066openalex-snapshot
Avoidance of the Ames test liability for aryl–amines via computation
inferredcites →https://doi.org/10.1016/j.drudis.2010.07.007openalex-snapshot
The future of toxicity testing: a focus on in vitro methods using a quantitative high-throughput screening platform
inferredcites →https://doi.org/10.1016/j.drudis.2011.04.008openalex-snapshot
Utility of protein structures in overcoming ADMET-related issues of drug-like compounds
inferredcites →https://doi.org/10.1016/j.fct.2003.08.006openalex-snapshot
Structure-based thresholds of toxicological concern (TTC): guidance for application to substances present at low levels in the diet
inferredcites →https://doi.org/10.1016/j.yrtph.2005.08.007openalex-snapshot
Application of the threshold of toxicological concern approach to ingredients in personal and household care products
inferredcites →https://doi.org/10.1016/j.yrtph.2006.01.004openalex-snapshot
The application of structure-based assessment to support safety and chemistry diligence to manage genotoxic impurities in active pharmaceutical ingredients during drug development
inferredcites →https://doi.org/10.1016/j.yrtph.2009.01.009openalex-snapshot
Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans: Part B. Use of (Q)SAR systems for early detection of drug-induced hepatobiliary and urinary tract toxicities
inferredcites →https://doi.org/10.1016/j.yrtph.2009.09.006openalex-snapshot
A framework for using structural, reactivity, metabolic and physicochemical similarity to evaluate the suitability of analogs for SAR-based toxicological assessments
inferredcites →https://doi.org/10.1016/j.yrtph.2009.11.005openalex-snapshot
Prediction of drug-related cardiac adverse effects in humans-B: Use of QSAR programs for early detection of drug-induced cardiac toxicities
inferredcites →https://doi.org/10.1016/s0015-6264(76)80522-6openalex-snapshot
Estimation of toxic hazard—A decision tree approach
inferredcites →https://doi.org/10.1021/ci020272gopenalex-snapshot
Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals
inferredcites →https://doi.org/10.1021/ci100423zopenalex-snapshot
A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity
inferredcites →https://doi.org/10.1021/ci900378xopenalex-snapshot
An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions
inferredcites →https://doi.org/10.1021/op900341aopenalex-snapshot
Control of Genotoxic Impurities in Active Pharmaceutical Ingredients: A Review and Perspective
inferredcites →https://doi.org/10.1021/tx0497954openalex-snapshot
Structural AlertsA New Classification Model to Discriminate Excess Toxicity from Narcotic Effect Levels of Organic Compounds in the Acute Daphnid Assay
inferredcites →https://doi.org/10.1021/tx1000865openalex-snapshot
Developing Structure−Activity Relationships for the Prediction of Hepatotoxicity
inferredcites →https://doi.org/10.1021/tx900326kopenalex-snapshot
Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species
inferredcites →https://doi.org/10.1034/j.1600-0536.2002.470406.xopenalex-snapshot
Structure–activity relationships for selected fragrance allergens
inferredcites →https://doi.org/10.1038/clpt.2009.248openalex-snapshot
Prediction of Adverse Drug Reactions Using Decision Tree Modeling
inferredcites →https://doi.org/10.1038/nnano.2011.10openalex-snapshot
Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles
inferredcites →https://doi.org/10.1039/9781849732093-00346openalex-snapshot
Adverse Outcome Pathways: A Way of Linking Chemical Structure to In Vivo Toxicological Hazards
inferredcites →https://doi.org/10.1039/b818744dopenalex-snapshot
Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity
inferredcites →https://doi.org/10.1078/0940-2993-00338openalex-snapshot
Use of physicochemical calculation of pKa and CLogP to predict phospholipidosis-inducing potential
inferredcites →https://doi.org/10.1080/10629360802083871openalex-snapshot
An evaluation of the implementation of the Cramer classification scheme in the Toxtree software
inferredcites →https://doi.org/10.1080/1062936x.2010.528448openalex-snapshot
Non-testing approaches under REACH – help or hindrance? Perspectives from a practitioner within industry
inferredcites →https://doi.org/10.1080/10937404.2010.483935openalex-snapshot
Computational Toxicology as Implemented by the U.S. EPA: Providing High Throughput Decision Support Tools for Screening and Assessing Chemical Exposure, Hazard and Risk
inferredcites →https://doi.org/10.1080/15376510701857320openalex-snapshot
In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic
inferredcites →https://doi.org/10.1080/15376510701857452openalex-snapshot
Toxicity Data Informatics: Supporting a New Paradigm for Toxicity Prediction
inferredcites →https://doi.org/10.1080/15376510701857460openalex-snapshot
MultiCASE Expert Systems and the REACH Initiative
inferredcites →https://doi.org/10.1111/j.1600-0536.2006.00969.xopenalex-snapshot
Structure–activity relationships for skin sensitization: recent improvements to Derek for Windows
inferredcites →https://doi.org/10.1116/1.2815690openalex-snapshot
Nanomaterials and nanoparticles: Sources and toxicity
inferredcites →https://doi.org/10.1177/0192623309352496openalex-snapshot
A Strategy for Risk Management of Drug-Induced Phospholipidosis
inferredcites →https://doi.org/10.1177/096032719101000405openalex-snapshot
Computer Prediction of Possible Toxic Action from Chemical Structure; The DEREK System
inferredcites →https://doi.org/10.1177/1091581809349195openalex-snapshot
Overview of Genotoxic Impurities in Pharmaceutical Development
inferredcites →https://doi.org/10.1186/1758-2946-2-7openalex-snapshot
Collaborative development of predictive toxicology applications
inferredcites →https://doi.org/10.1289/ehp.02110s175openalex-snapshot
Use of mechanism-based structure-activity relationships analysis in carcinogenic potential ranking for drinking water disinfection by-products.
inferredcites →https://doi.org/10.1289/ehp.0901392openalex-snapshot
In Vitro Screening of Environmental Chemicals for Targeted Testing Prioritization: The ToxCast Project
inferredcites →https://doi.org/10.1289/ehp.1001930openalex-snapshot
Evaluation of Computational Docking to Identify Pregnane X Receptor Agonists in the ToxCast Database
inferredcites →https://doi.org/10.1517/17425255.2010.489551openalex-snapshot
Computational toxicology at the European Commission's Joint Research Centre
inferredcites →https://doi.org/10.2174/138620711795508322openalex-snapshot
In Silico Predictions of hERG Channel Blockers in Drug Discovery: From Ligand-Based and Target-Based Approaches to Systems Chemical Biology
inferredcites →https://doi.org/10.2903/j.efsa.2010.1700openalex-snapshot
Scientific Opinion on the assessment of allergenicity of GM plants and microorganisms and derived food and feed
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781119551249.ch5openalex-snapshot
Evolution of Quantitative Structure–Activity Relationships ((Q)SAR) for Mutagenicity
inferred← citeshttps://doi.org/10.1002/admt.202201274openalex-snapshot
Creating 3D Objects with Integrated Electronics via Multiphoton Fabrication In Vitro and In Vivo
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_11openalex-snapshot
Early Prediction of Ecotoxicological Side Effects of Pharmaceutical Impurities Based on Open-Source Non-testing Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-396461-8.00012-9openalex-snapshot
Computational Toxicology Experience and Applications for Risk Assessment in the Pharmaceutical Industry
inferred← citeshttps://doi.org/10.1016/j.aspetd.2026.100036openalex-snapshot
Virtual screening and molecular mechanism of environmental persistence and reproductive toxicity of atrazine derivatives
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.12.002openalex-snapshot
In silico toxicity profiling of natural product compound libraries from African flora with anti-malarial and anti-HIV properties
inferred← citeshttps://doi.org/10.1016/j.comtox.2018.12.004openalex-snapshot
The importance of mathematical modelling in chemical risk assessment and the associated quantification of uncertainty
inferred← citeshttps://doi.org/10.1016/j.envres.2026.125727openalex-snapshot
Efficient starch-montmorillonite hydrochar for quinclorac detoxification in soil: Synthesis, mechanisms and application
inferred← citeshttps://doi.org/10.1016/j.yrtph.2019.104403openalex-snapshot
Genetic toxicology in silico protocol
inferred← citeshttps://doi.org/10.1021/ci300254wopenalex-snapshot
Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining
inferred← citeshttps://doi.org/10.1021/ci5001828openalex-snapshot
Emerging Pattern Mining To Aid Toxicological Knowledge Discovery
inferred← citeshttps://doi.org/10.1039/d2dd00136eopenalex-snapshot
Generating structural alerts from toxicology datasets using the local interpretable model-agnostic explanations method
inferred← citeshttps://doi.org/10.15446/rcciquifa.v54n2.121132openalex-snapshot
Toxicity of flavone and its hydroxylated derivatives: a Study in silico, in vitro and in vivo
inferred← citeshttps://doi.org/10.18378/rebes.v6i3.4442openalex-snapshot
Atividades farmacológicas do monoterpeno 1,8-cineol: um estudo in silico
inferred← citeshttps://doi.org/10.18378/rebes.v7i3.4705openalex-snapshot
Análise farmacológica e toxicológica de dois enantiômeros derivados do monoterpeno citronelal: Uma abordagem in sílico
inferred← citeshttps://doi.org/10.2139/ssrn.7068804openalex-snapshot
Eco-Friendly Starch–Montmorillonite Hydrochar for Quinclorac Detoxification in Soil: Synthesis, Mechanisms and Application
inferred← citeshttps://doi.org/10.2147/dddt.s108118openalex-snapshot
Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants
inferred← citeshttps://doi.org/10.2174/9789815196986123010004openalex-snapshot
Applications of Computational Toxicology in Pharmaceuticals, Environmental and Industrial Practices
inferred← citeshttps://doi.org/10.3390/ijerph192114595openalex-snapshot
Rubber Antioxidants and Their Transformation Products: Environmental Occurrence and Potential Impact
inferred← citeshttps://doi.org/10.3390/molecules22060869openalex-snapshot
In Silico Study and Bioprospection of the Antibacterial and Antioxidant Effects of Flavone and Its Hydroxylated Derivatives
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