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Developing Structure−Activity Relationships for the Prediction of Hepatotoxicity

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Outgoing claims: the papers this work cites, builds on, or argues with.

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An Expert System Approach to the Assessment of Hepatotoxic Potential
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Phenylbutazone liver injury: A clinical-pathologic survey of 23 cases and review of the literature
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Ticrynafen-Associated Hepatic Injury: Analysis of 340 Cases
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Drug effects on the liver
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In vitro formation of codeinone from codeine by rat or guinea pig liver homogenate and its acute toxicity in mice
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Hepatotoxicity. The adverse effects of drugs and other chemicals on the liver
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Renal and hepatic necrosis after metabolic activation of 2-substituted furans and thiophenes, including furosemide and cephaloridine
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Toxicity-distribution relationships among 3-alkylfurans in mouse liver and kidney
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Ticlopidine-induced cholestatic hepatitis successfully treated with corticosteroids: a case report
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A knowledge-based approach for classifying lake water chemistry
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Mitochondrial impairment by PPAR agonists and statins identified via immunocaptured OXPHOS complex activities and respiration
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Use of computer-assisted prediction of toxic effects of chemical substances
inferredcites →https://doi.org/10.1016/j.tox.2006.05.101openalex-snapshot
Toxicophores: Investigations in drug safety
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
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Identification of structure–activity relationships for adverse effects of pharmaceuticals in humans: Part C: Use of QSAR and an expert system for the estimation of the mechanism of action of drug-induced hepatobiliary and urinary tract toxicities
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/s0006-2952(00)00355-5openalex-snapshot
Effects of cocaine and its oxidative metabolites on mitochondrial respiration and generation of reactive oxygen species
inferredcites →https://doi.org/10.1016/s0022-3565(24)37239-8openalex-snapshot
Liver Toxicity from Norcocaine Nitroxide, an N-Oxidative Metabolite of Cocaine
inferredcites →https://doi.org/10.1016/s0168-8278(97)80495-3openalex-snapshot
Immunotoxicology of the liver: adverse reactions to drugs
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Computer systems for the prediction of toxicity: an update
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An integrated, multidisciplinary approach for drug safety assessment
inferredcites →https://doi.org/10.1021/ci020272gopenalex-snapshot
Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals
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Biotransformation Reactions of Five-Membered Aromatic Heterocyclic Rings
inferredcites →https://doi.org/10.1021/tx0341409openalex-snapshot
In Vitro Metabolism of 2-Acetylbenzothiophene: Relevance to Zileuton Hepatotoxicity
inferredcites →https://doi.org/10.1023/b:jcam.0000021834.50768.c6openalex-snapshot
In silico models for the prediction of dose-dependent human hepatotoxicity
inferredcites →https://doi.org/10.1038/nrd1470openalex-snapshot
Can the pharmaceutical industry reduce attrition rates?
inferredcites →https://doi.org/10.1038/nrd1750openalex-snapshot
Idiosyncratic drug hepatotoxicity
inferredcites →https://doi.org/10.1056/nejmra021844openalex-snapshot
Drug-Induced Hepatotoxicity
inferredcites →https://doi.org/10.1093/toxsci/kfn056openalex-snapshot
In Vitro Assessment of Mitochondrial Dysfunction and Cytotoxicity of Nefazodone, Trazodone, and Buspirone
inferredcites →https://doi.org/10.1093/toxsci/kfn109openalex-snapshot
Cellular Imaging Predictions of Clinical Drug-Induced Liver Injury
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/10.1124/dmd.104.001735openalex-snapshot
BIOACTIVATION OF THE NONTRICYCLIC ANTIDEPRESSANT NEFAZODONE TO A REACTIVE QUINONE-IMINE SPECIES IN HUMAN LIVER MICROSOMES AND RECOMBINANT CYTOCHROME P450 3A4
inferredcites →https://doi.org/10.1124/dmd.107.019471openalex-snapshot
Detection of Novel Reactive Metabolites of Trazodone: Evidence for CYP2D6-Mediated Bioactivation of m-Chlorophenylpiperazine
inferredcites →https://doi.org/10.1124/dmd.108.020545openalex-snapshot
Comparison of the Bioactivation Potential of the Antidepressant and Hepatotoxin Nefazodone with Aripiprazole, a Structural Analog and Marketed Drug
inferredcites →https://doi.org/10.1124/dmd.31.11.1369openalex-snapshot
MECHANISM-BASED INACTIVATION OF HUMAN RECOMBINANT P450 2C9 BY THE NONSTEROIDAL ANTI-INFLAMMATORY DRUG SUPROFEN
inferredcites →https://doi.org/10.1128/mmbr.65.2.232-260.2001openalex-snapshot
Tetracycline Antibiotics: Mode of Action, Applications, Molecular Biology, and Epidemiology of Bacterial Resistance
inferredcites →https://doi.org/10.1208/aapsj080103openalex-snapshot
Genetic factors in the predisposition to drug-induced hypersensitivity reactions
inferredcites →https://doi.org/10.1208/aapsj080106openalex-snapshot
Mechanisms of drug-induced liver injury
inferredcites →https://doi.org/10.1248/bpb.28.1275openalex-snapshot
Bioactivation of Morphine in Human Liver: Isolation and Identification of Morphinone, a Toxic Metabolite
inferredcites →https://doi.org/10.2174/1389200054021799openalex-snapshot
A Comprehensive Listing of Bioactivation Pathways of Organic Functional Groups
inferredcites →https://doi.org/10.2174/1568026013395074openalex-snapshot
Integration of Computational Analysis as a Sentinel Tool in Toxicological Assessments
inferredcites →https://doi.org/10.2174/1570163043484789openalex-snapshot
Assessment of the Health Effects of Chemicals in Humans: I. QSAR Estimation of the Maximum Recommended Therapeutic Dose (MRTD) and No Effect Level (NOEL) of Organic Chemicals Based on Clinical Trial Data1

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Quantitative Structure-Activity Relationship Models for Predicting Drug-Induced Liver Injury Based on FDA-Approved Drug Labeling Annotation and Using a Large Collection of Drugs
inferred← citeshttps://doi.org/10.1093/toxsci/kfx099openalex-snapshot
In Silico Prediction of Drug-Induced Liver Injury Based on Adverse Drug Reaction Reports
inferred← citeshttps://doi.org/10.1093/toxsci/kfx196openalex-snapshot
The Impact of Novel Assessment Methodologies in Toxicology on Green Chemistry and Chemical Alternatives
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A Multi-View Learning-Based Rule Extraction Algorithm For Accurate Hepatotoxicity Prediction
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Prediction of hepatotoxicity of traditional Chinese medicine compounds by support vector machine approach
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Prediction of Drug‐Induced Liver Injury: From Molecular Physicochemical Properties and Scaffold Architectures to Machine Learning Approaches
inferred← citeshttps://doi.org/10.1111/liv.15822openalex-snapshot
The integrated stress response‐related expression of CHOP due to mitochondrial toxicity is a warning sign for DILI liability
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A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury
inferred← citeshttps://doi.org/10.1155/2016/9737920openalex-snapshot
Key Challenges and Opportunities Associated with the Use of In Vitro Models to Detect Human DILI: Integrated Risk Assessment and Mitigation Plans
inferred← citeshttps://doi.org/10.1155/2021/2293871openalex-snapshot
Joint Decision-Making Model Based on Consensus Modeling Technology for the Prediction of Drug-Induced Liver Injury
inferred← citeshttps://doi.org/10.1177/17562848231163410openalex-snapshot
Drug-induced liver injury: a comprehensive review
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Prediction models for drug-induced hepatotoxicity by using weighted molecular fingerprints
inferred← citeshttps://doi.org/10.1186/s13020-022-00617-4openalex-snapshot
Developing an artificial intelligence method for screening hepatotoxic compounds in traditional Chinese medicine and Western medicine combination
inferred← citeshttps://doi.org/10.1186/s13062-020-00285-0openalex-snapshot
Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.1186/s13321-023-00796-8openalex-snapshot
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism
inferred← citeshttps://doi.org/10.1186/s13321-025-00992-8openalex-snapshot
HepatoToxicity Portal (HTP): an integrated database of drug-induced hepatotoxicity knowledgebase and graph neural network-based prediction model
inferred← citeshttps://doi.org/10.1186/s13321-025-01068-3openalex-snapshot
Improving drug-induced liver injury prediction using graph neural networks with augmented graph features from molecular optimisation
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1002310openalex-snapshot
Translating Clinical Findings into Knowledge in Drug Safety Evaluation - Drug Induced Liver Injury Prediction System (DILIps)
inferred← citeshttps://doi.org/10.1371/journal.pone.0332048openalex-snapshot
Phytochemical profiling and bioactivity validation of Moringa oleifera leaves: Antimicrobial, antidiarrheal, analgesic, and in silico insights
inferred← citeshttps://doi.org/10.14252/foodsafetyfscj.2018017openalex-snapshot
A Summary Report of FSCJ Workshop “Future Challenges and Opportunities in Developing Methodologies for Improved Human Risk Assessments”
inferred← citeshttps://doi.org/10.14573/altex.1602071openalex-snapshot
Hepatotoxicity prediction by systems biology modeling of disturbed metabolic pathways using gene expression data
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A review of the use ofin silicomethods to predict the chemistry of molecular initiating events related to drug toxicity
inferred← citeshttps://doi.org/10.1517/17425255.2011.632632openalex-snapshot
Computational methods for early predictive safety assessment from biological and chemical data
inferred← citeshttps://doi.org/10.1517/17425255.2012.648613openalex-snapshot
In silicomodels for drug-induced liver injury – current status
inferred← citeshttps://doi.org/10.1517/17460441.2012.651122openalex-snapshot
The impact of assay technology as applied to safety assessment in reducing compound attrition in drug discovery
inferred← citeshttps://doi.org/10.2133/dmpk.dmpk-10-rv-062openalex-snapshot
Mechanisms of Drug Toxicity and Relevance to Pharmaceutical Development
inferred← citeshttps://doi.org/10.2174/1568026618666180727152557openalex-snapshot
Applications of Machine Learning Methods in Drug Toxicity Prediction
inferred← citeshttps://doi.org/10.2174/1574893618666230316122534openalex-snapshot
Exploring the Hepatotoxicity of Drugs through Machine Learning and Network Toxicological Methods
inferred← citeshttps://doi.org/10.2174/18779468113036660020openalex-snapshot
Pharmacophore-based Drug Design of Novel Potential Tau Ligands for Alzheimer's Disease Treatment
inferred← citeshttps://doi.org/10.2217/bmm.13.146openalex-snapshot
Toward Predictive Models for Drug-Induced Liver Injury in Humans: Are we There Yet?
inferred← citeshttps://doi.org/10.3109/03602532.2011.605791openalex-snapshot
Metabolic activation in drug-induced liver injury
inferred← citeshttps://doi.org/10.3109/03602532.2011.645578openalex-snapshot
Comparisons betweenin vitrowhole cell imaging andin vivozebrafish-based approaches for identifying potential human hepatotoxicants earlier in pharmaceutical development
inferred← citeshttps://doi.org/10.3389/fchem.2018.00362openalex-snapshot
Prediction Is a Balancing Act: Importance of Sampling Methods to Balance Sensitivity and Specificity of Predictive Models Based on Imbalanced Chemical Data Sets
inferred← citeshttps://doi.org/10.3389/fphar.2016.00442openalex-snapshot
A New Structure-Activity Relationship (SAR) Model for Predicting Drug-Induced Liver Injury, Based on Statistical and Expert-Based Structural Alerts
inferred← citeshttps://doi.org/10.3389/fphar.2017.00889openalex-snapshot
vNN Web Server for ADMET Predictions
inferred← citeshttps://doi.org/10.3389/fphar.2020.00067openalex-snapshot
Development of Prediction Models for Drug-Induced Cholestasis, Cirrhosis, Hepatitis, and Steatosis Based on Drug and Drug Metabolite Structures
inferred← citeshttps://doi.org/10.3389/fphar.2024.1441587openalex-snapshot
Comprehensive hepatotoxicity prediction: ensemble model integrating machine learning and deep learning
inferred← citeshttps://doi.org/10.3389/frai.2021.638410openalex-snapshot
The Promise of AI for DILI Prediction
inferred← citeshttps://doi.org/10.3390/genes13071292openalex-snapshot
Identification of New Toxicity Mechanisms in Drug-Induced Liver Injury through Systems Pharmacology
inferred← citeshttps://doi.org/10.3390/ijms13033820openalex-snapshot
Inroads to Predict in Vivo Toxicology—An Introduction to the eTOX Project
inferred← citeshttps://doi.org/10.3390/ijms18071335openalex-snapshot
Associations of Drug Lipophilicity and Extent of Metabolism with Drug-Induced Liver Injury
inferred← citeshttps://doi.org/10.3390/ijms20081897openalex-snapshot
An In Silico Model for Predicting Drug-Induced Hepatotoxicity
inferred← citeshttps://doi.org/10.3390/ijms22158073openalex-snapshot
Prediction of Drug-Induced Liver Toxicity Using SVM and Optimal Descriptor Sets
inferred← citeshttps://doi.org/10.3390/ijms23094645openalex-snapshot
Innovations in Genomics and Big Data Analytics for Personalized Medicine and Health Care: A Review
inferred← citeshttps://doi.org/10.3390/ijms23158218openalex-snapshot
Identification of Potential Insect Growth Inhibitor against Aedes aegypti: A Bioinformatics Approach
inferred← citeshttps://doi.org/10.3390/ijms252011154openalex-snapshot
Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study
inferred← citeshttps://doi.org/10.3390/molecules26247548openalex-snapshot
Predictive Model for Drug-Induced Liver Injury Using Deep Neural Networks Based on Substructure Space
inferred← citeshttps://doi.org/10.3390/molecules27103112openalex-snapshot
An Algorithm Framework for Drug-Induced Liver Injury Prediction Based on Genetic Algorithm and Ensemble Learning
inferred← citeshttps://doi.org/10.3390/toxics10120788openalex-snapshot
Applications of In Silico Models to Predict Drug-Induced Liver Injury
inferred← citeshttps://doi.org/10.4018/ijqspr.2018070104openalex-snapshot
Quantitative Prediction of Rat Hepatotoxicity by Molecular Structure
inferred← citeshttps://doi.org/10.4155/bio-2016-0025openalex-snapshot
Metabolism and Bioactivation of The Tricyclic Antidepressant Amitriptyline in Human Liver Microsomes and Human Urine
inferred← citeshttps://doi.org/10.4254/wjh.v9.i1.30openalex-snapshot
Drug-induced liver injury: Towards early prediction and risk stratification
inferred← citeshttps://doi.org/10.5937/arhfarm71-32966openalex-snapshot
'In silico' toxicology methods in drug safety assessment
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605380openalex-snapshot
Additional file 1 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605383openalex-snapshot
Additional file 2 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605386openalex-snapshot
Additional file 3 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605389openalex-snapshot
Additional file 4 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605392openalex-snapshot
Additional file 5 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605395openalex-snapshot
Additional file 6 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605398openalex-snapshot
Additional file 7 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605401openalex-snapshot
Additional file 8 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.13605404openalex-snapshot
Additional file 9 of Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
inferred← citeshttps://doi.org/10.6084/m9.figshare.26660293openalex-snapshot
Additional file 1 of InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism
inferred← citeshttps://doi.org/10.64898/2026.02.26.708259openalex-snapshot
vToxiNet: a biologically constrained deep learning framework for interpretable prediction of drug-induced hepatotoxicity
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