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Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Combination of high resolution mass spectrometry and a halogen extraction code to identify chlorinated disinfection byproducts formed from aromatic amino acids
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Investigation on baseline toxicity to rats based on aliphatic compounds and comparison with toxicity to fish: Effect of exposure routes on toxicity
inferred← citeshttps://doi.org/10.1016/j.yrtph.2015.09.008openalex-snapshot
Effect of exposure routes on the relationships of lethal toxicity to rats from oral, intravenous, intraperitoneal and intramuscular routes
inferred← citeshttps://doi.org/10.1016/j.yrtph.2018.01.015openalex-snapshot
Toxicity assessment of the extractables from multi-layer coextrusion poly ethylene bags exposed to pH=5 solution containing 4% benzyl alcohol and 0.1 M sodium acetate
inferred← citeshttps://doi.org/10.1016/j.yrtph.2021.105015openalex-snapshot
Automated read-across workflow for predicting acute oral toxicity: I. The decision scheme in the QSAR toolbox
inferred← citeshttps://doi.org/10.1016/j.yrtph.2021.105109openalex-snapshot
Evaluation of the predictivity of Acute Oral Toxicity (AOT) structure-activity relationship models
inferred← citeshttps://doi.org/10.1016/j.yrtph.2024.105685openalex-snapshot
Toxicity reference values (TRVs) for force health protection: Gap identification and TRV prediction
inferred← citeshttps://doi.org/10.1016/j.yrtph.2024.105737openalex-snapshot
A framework for categorizing sources of uncertainty in in silico toxicology methods: Considerations for chemical toxicity predictions
inferred← citeshttps://doi.org/10.1017/s0033583515000190openalex-snapshot
In silico ADME/T modelling for rational drug design
inferred← citeshttps://doi.org/10.1021/acs.chas.2c00088openalex-snapshot
Comparing LD 50 /LC 50 Machine Learning Models for Multiple Species
inferred← citeshttps://doi.org/10.1021/acs.chas.5c00035openalex-snapshot
Direct Prediction of Chemical Hazards in GHS Classification Using SMILES Representation for Health and Safety Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.0c00256openalex-snapshot
In Silico Assessment of Acute Oral Toxicity for Mixtures
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.4c00105openalex-snapshot
Toxicity of Bromo-DragonFLY as a New Psychoactive Substance: Application of In Silico Methods for the Prediction of Key Toxicological Parameters Important to Clinical and Forensic Toxicology
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.9b00011openalex-snapshot
Enhancing Acute Oral Toxicity Predictions by using Consensus Modeling and Algebraic Form-Based 0D-to-2D Molecular Encodes
inferred← citeshttps://doi.org/10.1021/acs.est.0c05522openalex-snapshot
Head, Shoulders, Knees, and Toes: Placement of Wearable Passive Samplers Alters Exposure Profiles Observed
inferred← citeshttps://doi.org/10.1021/acs.est.1c06481openalex-snapshot
Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study
inferred← citeshttps://doi.org/10.1021/acs.est.3c00653openalex-snapshot
Advancing Computational Toxicology by Interpretable Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.est.5c06790openalex-snapshot
In Silico Frontiers Shaping the Next Generation of Transformation Product Prediction and Toxicological Assessment
inferred← citeshttps://doi.org/10.1021/acs.est.5c09326openalex-snapshot
Hierarchical Mechanistic Modeling of Complex Toxicity Endpoints from Public Concentration–Response Data
inferred← citeshttps://doi.org/10.1021/acs.jafc.1c01642openalex-snapshot
Discovery of Biphenyl–Sulfonamides as Novel β-N-Acetyl- d -Hexosaminidase Inhibitors via Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jafc.1c04484openalex-snapshot
Analysis of the Structure and Activity of Dipeptidyl Peptidase IV (DPP-IV) Inhibitory Oligopeptides from Sorghum Kafirin
inferred← citeshttps://doi.org/10.1021/acs.jafc.2c08760openalex-snapshot
Application of Natural Bioresources to Sustainable Agriculture: A C-Glycoside Insecticide Based on N-Acetyl-glucosamine for Regulating Insect Molting of Ostrinia furnacalis
inferred← citeshttps://doi.org/10.1021/acs.jchemed.1c00128openalex-snapshot
An Exercise Demonstrating the Selection of Greener Compounds for a Specified Application
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00601openalex-snapshot
Reason Vectors: Abstract Representation of Chemistry–Biology Interaction Outcomes, for Reasoning and Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01164openalex-snapshot
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01204openalex-snapshot
Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00256openalex-snapshot
HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00787openalex-snapshot
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00903openalex-snapshot
Roughness of Molecular Property Landscapes and Its Impact on Modellability
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00200openalex-snapshot
Artificial Intelligence in Drug Toxicity Prediction: Recent Advances, Challenges, and Future Perspectives
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00056openalex-snapshot
In Silico Prediction of Oral Acute Rodent Toxicity Using Consensus Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01320openalex-snapshot
SynthMol: A Drug Safety Prediction Framework Integrating Graph Attention and Molecular Descriptors into Pre-Trained Geometric Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00515openalex-snapshot
A Multi-Objective Genetic Algorithm for Outlier Removal
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00244openalex-snapshot
Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00558openalex-snapshot
Quantitative Toxicity Prediction Using Topology Based Multitask Deep Neural Networks
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00476openalex-snapshot
New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01184openalex-snapshot
Boosting Tree-Assisted Multitask Deep Learning for Small Scientific Datasets
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03052openalex-snapshot
Discovery and Evaluation of E0714 as an Antiepileptic Candidate: A Highly Subtype-Selective Kv7 Agonist within the Kv7 Family Designed Based on a Kv7.2-Specific Pocket
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00049openalex-snapshot
In Silico ADMET: From Current Practices to Novel Profilers
inferred← citeshttps://doi.org/10.1021/acsabm.2c01013openalex-snapshot
Construction and Evaluation of Zeolitic Imidazolate Framework-Encapsulated Hemoglobin Microparticles as Oxygen Carriers
inferred← citeshttps://doi.org/10.1021/acscentsci.1c00546openalex-snapshot
Evidential Deep Learning for Guided Molecular Property Prediction and Discovery
inferred← citeshttps://doi.org/10.1021/acsnano.7b07093openalex-snapshot
Predicting Nano–Bio Interactions by Integrating Nanoparticle Libraries and Quantitative Nanostructure Activity Relationship Modeling
inferred← citeshttps://doi.org/10.1021/acsomega.7b00274openalex-snapshot
Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do
inferred← citeshttps://doi.org/10.1021/acssuschemeng.0c06348openalex-snapshot
Evaluation of Assay Central Machine Learning Models for Rat Acute Oral Toxicity Prediction
inferred← citeshttps://doi.org/10.1021/acssuschemeng.5c04608openalex-snapshot
Multiscale Model-Driven Discovery of Insecticides for Sustainable Agriculture: A Demonstration of Product-by-Design Approach
inferred← citeshttps://doi.org/10.1021/acssuschemeng.8b05275openalex-snapshot
Computational Framework for the Identification of Bioprivileged Molecules
inferred← citeshttps://doi.org/10.1021/ci300338wopenalex-snapshot
Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?
inferred← citeshttps://doi.org/10.1021/ci300367aopenalex-snapshot
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
inferred← citeshttps://doi.org/10.1021/ci300571nopenalex-snapshot
Identification of Compounds with Potential Antibacterial Activity against Mycobacterium through Structure-Based Drug Screening
inferred← citeshttps://doi.org/10.1021/ci400704fopenalex-snapshot
A New Approach to Radial Basis Function Approximation and Its Application to QSAR
inferred← citeshttps://doi.org/10.1021/ci5000467openalex-snapshot
In Silico Prediction of Chemical Acute Oral Toxicity Using Multi-Classification Methods
inferred← citeshttps://doi.org/10.1021/ci500581qopenalex-snapshot
Study of Chromatographic Retention of Natural Terpenoids by Chemoinformatic Tools
inferred← citeshttps://doi.org/10.1021/tx300279fopenalex-snapshot
Locally Weighted Learning Methods for Predicting Dose-Dependent Toxicity with Application to the Human Maximum Recommended Daily Dose
inferred← citeshttps://doi.org/10.1021/tx300393vopenalex-snapshot
Predicting Chemical Ocular Toxicity Using a Combinatorial QSAR Approach
inferred← citeshttps://doi.org/10.1038/s41467-021-23720-wopenalex-snapshot
Algebraic graph-assisted bidirectional transformers for molecular property prediction
inferred← citeshttps://doi.org/10.1038/s41598-018-22631-zopenalex-snapshot
IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics
inferred← citeshttps://doi.org/10.1038/s41598-022-25963-zopenalex-snapshot
Design of ionic liquids containing glucose and choline as drug carriers, finding the link between QM and MD studies
inferred← citeshttps://doi.org/10.1038/s41598-026-48176-0openalex-snapshot
Safe-by-redesign guidance for toxic industrial chemicals using explainable artificial intelligence: Introducing the DETOX-QSAR model
inferred← citeshttps://doi.org/10.1038/s42256-023-00683-9openalex-snapshot
Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design
inferred← citeshttps://doi.org/10.1039/c4np00068dopenalex-snapshot
Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review
inferred← citeshttps://doi.org/10.1039/c5tx00406copenalex-snapshot
Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data
inferred← citeshttps://doi.org/10.1039/c8en00085aopenalex-snapshot
Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts
inferred← citeshttps://doi.org/10.1039/d0en01266aopenalex-snapshot
Toward comprehension of the cytotoxicity of heterogeneous TiO 2 -based engineered nanoparticles: a nano-QSAR approach
inferred← citeshttps://doi.org/10.1039/d3nj05274eopenalex-snapshot
Structure induced activity enhancement of tungsten oxide for tetrabromobisphenol A photodegradation under visible light illumination
inferred← citeshttps://doi.org/10.1039/d3ra08346bopenalex-snapshot
Theoretical insight of reactive oxygen species scavenging mechanism in lignin waste depolymerization products
inferred← citeshttps://doi.org/10.1039/d4sc08736dopenalex-snapshot
Multi-objective drug design with a scaffold-aware variational autoencoder
inferred← citeshttps://doi.org/10.1039/d5dd00411jopenalex-snapshot
Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction
inferred← citeshttps://doi.org/10.1039/d5md00757gopenalex-snapshot
Machine learning prediction of acute toxicity with in vivo experiments on tetrazole derivatives
inferred← citeshttps://doi.org/10.1063/9780735424357_001openalex-snapshot
Introduction: Importance of Systems Sciences and First Principles
inferred← citeshttps://doi.org/10.1080/00268976.2022.2140083openalex-snapshot
Random forest algorithm-based accurate prediction of rat acute oral toxicity
inferred← citeshttps://doi.org/10.1080/00268976.2024.2331620openalex-snapshot
Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship
inferred← citeshttps://doi.org/10.1080/01480545.2016.1209771openalex-snapshot
Potential carcinogenicity predicted by computational toxicity evaluation of thiophosphate pesticides using QSTR/QSCarciAR model
inferred← citeshttps://doi.org/10.1080/01480545.2017.1320405openalex-snapshot
The impact of exposure route for class-based compounds: a comparative approach of lethal toxicity data in rodent models
inferred← citeshttps://doi.org/10.1080/02648725.2023.2196476openalex-snapshot
Artificial intelligence in healthcare: a mastery
inferred← citeshttps://doi.org/10.1080/07391102.2015.1060161openalex-snapshot
Identification of new candidate drugs for lung cancer using chemical–chemical interactions, chemical–protein interactions and a K-means clustering algorithm
inferred← citeshttps://doi.org/10.1080/07391102.2022.2148750openalex-snapshot
Computer-aided analysis for identification of novel analogues of ketoprofen based on molecular docking, ADMET, drug-likeness and DFT studies for the treatment of inflammation
inferred← citeshttps://doi.org/10.1080/07391102.2022.2163697openalex-snapshot
In silico drug screen reveals potential competitive MTHFR inhibitors for clinical repurposing
inferred← citeshttps://doi.org/10.1080/07391102.2023.2240906openalex-snapshot
In silico design based on quantum chemical, molecular docking studies and ADMET predictions of ciprofloxacin derivatives as novel potential antibacterial and antimycrobacterium agents
inferred← citeshttps://doi.org/10.1080/07391102.2023.2291828openalex-snapshot
Profiling the antidiabetic potential of GC–MS compounds identified from the methanolic extract of Spilanthes filicaulis : experimental and computational insight
inferred← citeshttps://doi.org/10.1080/10629360903568671openalex-snapshot
Estimation of reliability of predictions and model applicability domain evaluation in the analysis of acute toxicity (LD50)
inferred← citeshttps://doi.org/10.1080/1062936x.2010.548350openalex-snapshot
An integrated QSAR–PBPK modelling approach for predicting the inhalation toxicokinetics of mixtures of volatile organic chemicals in the rat
inferred← citeshttps://doi.org/10.1080/1062936x.2011.623356openalex-snapshot
Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter
inferred← citeshttps://doi.org/10.1080/1062936x.2014.977819openalex-snapshot
Comparison ofin silicotools for evaluating rat oral acute toxicity
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1018939openalex-snapshot
Comparison of global and mode of action-based models for aquatic toxicity
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1125945openalex-snapshot
Prediction ofin vitroandin vivooestrogen receptor activity using hierarchical clustering
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1343204openalex-snapshot
Prediction of pesticide acute toxicity using two-dimensional chemical descriptors and target species classification
inferred← citeshttps://doi.org/10.1080/17435390.2019.1593543openalex-snapshot
Risk assessment of heterogeneous TiO2-based engineered nanoparticles (NPs): a QSTR approach using simple periodic table based descriptors
inferred← citeshttps://doi.org/10.1080/2314808x.2022.2106095openalex-snapshot
Inhibitory potentials of phytocompounds fromOcimum gratissimumagainst anti-apoptotic BCL-2 proteins associated with cancer: an integrated computational study
inferred← citeshttps://doi.org/10.1093/bib/bbac042openalex-snapshot
cropCSM: designing safe and potent herbicides with graph-based signatures
inferred← citeshttps://doi.org/10.1093/bib/bbac577openalex-snapshot
Identification of vital chemical information via visualization of graph neural networks
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