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In silico Prediction of Chemical Ames Mutagenicity
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Applicability domain for in silico models to achieve accuracy of experimental measurements
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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
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Methods for detecting carcinogens and mutagens with the salmonella/mammalian-microsome mutagenicity test
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Progress in QSAR toxicity screening of pharmaceutical impurities and other FDA regulated products☆☆☆
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In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods
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Structure alerts for carcinogenicity, and the Salmonella assay system: A novel insight through the chemical relational databases technology
inferredcites →https://doi.org/10.1016/s0027-5107(00)00064-6openalex-snapshot
The Ames Salmonella/microsome mutagenicity assay
inferredcites →https://doi.org/10.1016/s0167-7012(00)00201-3openalex-snapshot
Artificial neural networks: fundamentals, computing, design, and application
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k Nearest Neighbors QSAR Modeling as a Variational Problem: Theory and Applications
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Assessing Different Classification Methods for Virtual Screening
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Novel 2D Fingerprints for Ligand-Based Virtual Screening
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Estimation of ADME Properties with Substructure Pattern Recognition
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Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
inferredcites →https://doi.org/10.1021/ci200028nopenalex-snapshot
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
inferredcites →https://doi.org/10.1021/ci2003076openalex-snapshot
Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models
inferredcites →https://doi.org/10.1021/ci200317sopenalex-snapshot
Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of Compounds
inferredcites →https://doi.org/10.1021/ci200615hopenalex-snapshot
Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions
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In Silico Assessment of Chemical Biodegradability
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Flexible Web Service Infrastructure for the Development and Deployment of Predictive Models
inferredcites →https://doi.org/10.1021/ci800377nopenalex-snapshot
Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints
inferredcites →https://doi.org/10.1021/ci900161gopenalex-snapshot
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity
inferredcites →https://doi.org/10.1021/cr030049yopenalex-snapshot
Structure−Activity Relationship Studies of Chemical Mutagens and Carcinogens: Mechanistic Investigations and Prediction Approaches
inferredcites →https://doi.org/10.1021/jm00120a002openalex-snapshot
Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists
inferredcites →https://doi.org/10.1021/jm040835aopenalex-snapshot
Derivation and Validation of Toxicophores for Mutagenicity Prediction
inferredcites →https://doi.org/10.1021/jm050180topenalex-snapshot
A Naive Bayes Classifier for Prediction of Multidrug Resistance Reversal Activity on the Basis of Atom Typing
inferredcites →https://doi.org/10.1021/jm060333sopenalex-snapshot
In Silico Prediction of Cytochrome P450 2D6 and 3A4 Inhibition Using Gaussian Kernel Weightedk-Nearest Neighbor and Extended Connectivity Fingerprints, Including Structural Fragment Analysis of Inhibitors versus Noninhibitors
inferredcites →https://doi.org/10.1021/mp100465qopenalex-snapshot
ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques
inferredcites →https://doi.org/10.1021/mp300023xopenalex-snapshot
ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage
inferredcites →https://doi.org/10.1021/tx2000398openalex-snapshot
Comparative Evaluation of in Silico Systems for Ames Test Mutagenicity Prediction: Scope and Limitations
inferredcites →https://doi.org/10.1038/nrd2378openalex-snapshot
The application of discovery toxicology and pathology towards the design of safer pharmaceutical lead candidates
inferredcites →https://doi.org/10.1039/c2mb25110hopenalex-snapshot
Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
inferredcites →https://doi.org/10.1080/10629360802550390openalex-snapshot
Publicly-accessible QSAR software tools developed by the Joint Research Centre
inferredcites →https://doi.org/10.1080/15287398809531194openalex-snapshot
Computer‐assisted analysis of interlaboratory Ames test variability
inferredcites →https://doi.org/10.1093/bioinformatics/btl352openalex-snapshot
Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine
inferredcites →https://doi.org/10.1093/mutage/geh043openalex-snapshot
Three new consensus QSAR models for the prediction of Ames genotoxicity
inferredcites →https://doi.org/10.1109/icnn.1993.298623openalex-snapshot
A direct adaptive method for faster backpropagation learning: the RPROP algorithm
inferredcites →https://doi.org/10.1186/1752-153x-4-s1-s2openalex-snapshot
An open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models
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A Classification Model to Identify Direct-Acting Mutagenic Polycyclic Aromatic Hydrocarbon Transformation Products
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.4c00466openalex-snapshot
AmesFormer: State-of-the-Art Mutagenicity Prediction with Graph Transformers
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5c00033openalex-snapshot
Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5c00198openalex-snapshot
Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.7b00083openalex-snapshot
Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00867openalex-snapshot
AIScaffold: A Web-Based Tool for Scaffold Diversification Using Deep Learning
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.2c01131openalex-snapshot
Machine Learning Modeling and Insights into the Structural Characteristics of Drug-Induced Neurotoxicity
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.4c01186openalex-snapshot
ChemXTree: A Feature-Enhanced Graph Neural Network-Neural Decision Tree Framework for ADMET Prediction
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.5c00475openalex-snapshot
Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00491openalex-snapshot
MolAI: A Deep Learning Framework for Data-Driven Molecular Descriptor Generation and Advanced Drug Discovery Applications
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00357openalex-snapshot
ToxCML: A Hybrid mfCoQ-RASAR-Based Platform Integrating Consensus QSAR and Read-Across for Comprehensive Multi-End Point Toxicity Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00687openalex-snapshot
Short-Term Memory Active Learning for Drug Development
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00476openalex-snapshot
Insights into the Molecular Basis of the Acute Contact Toxicity of Diverse Organic Chemicals in the Honey Bee
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00492openalex-snapshot
Advantages of Relative versus Absolute Data for the Development of Quantitative Structure–Activity Relationship Classification Models
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00421openalex-snapshot
Mining Toxicity Information from Large Amounts of Toxicity Data
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03551openalex-snapshot
Multimodal Multi-Granularity Fusion Model with Mamba Architecture for Ames Mutagenicity Prediction
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/acs.molpharmaceut.3c00129openalex-snapshot
Descriptor-Free Deep Learning QSAR Model for the Fraction Unbound in Human Plasma
inferred← citeshttps://doi.org/10.1021/acsomega.2c03945openalex-snapshot
Chemoinformatic Design and Profiling of Derivatives of Dasabuvir, Efavirenz, and Tipranavir as Potential Inhibitors of Zika Virus RNA-Dependent RNA Polymerase and Methyltransferase
inferred← citeshttps://doi.org/10.1021/acsomega.2c05693openalex-snapshot
Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point
inferred← citeshttps://doi.org/10.1021/acsomega.3c05082openalex-snapshot
In Silico and In Vitro Analyses to Repurpose Quercetin as a Human Pancreatic α-Amylase Inhibitor
inferred← citeshttps://doi.org/10.1021/acsomega.3c08148openalex-snapshot
New Theobromine Apoptotic Analogue with Anticancer Potential Targeting the EGFR Protein: Computational and In Vitro Studies
inferred← citeshttps://doi.org/10.1021/acsomega.5c08163openalex-snapshot
Evaluation of Chalcone ( E )-3-(4-Fluorophenyl)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-prop-2-en-1-one against Trypanosoma cruzi (Y Strain): In Vitro Assay, In Silico Drug-Target Analysis, and MPO-Based Drug Likeness
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/ci400480sopenalex-snapshot
Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation
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/ci500611vopenalex-snapshot
Discovering Structural Alerts for Mutagenicity Using Stable Emerging Molecular Patterns
inferred← citeshttps://doi.org/10.1021/tx400249topenalex-snapshot
Human Nephrotoxicity Prediction Models for Three Types of Kidney Injury Based on Data Sets of Pharmacological Compounds and Their Metabolites
inferred← citeshttps://doi.org/10.1038/s41467-023-38192-3openalex-snapshot
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking
inferred← citeshttps://doi.org/10.1038/s41563-019-0338-zopenalex-snapshot
Exploiting machine learning for end-to-end drug discovery and development
inferred← citeshttps://doi.org/10.1038/s41597-024-03793-0openalex-snapshot
PharmaBench: Enhancing ADMET benchmarks with large language models
inferred← citeshttps://doi.org/10.1038/s41598-021-82115-5openalex-snapshot
Transforming early pharmaceutical assessment of genotoxicity: applying statistical learning to a high throughput, multi end point in vitro micronucleus assay
inferred← citeshttps://doi.org/10.1038/s41598-022-18327-0openalex-snapshot
Evaluating different web applications to assess the toxicity of plasticizers
inferred← citeshttps://doi.org/10.1038/s41598-023-27885-wopenalex-snapshot
The identification of metabolites from gut microbiota in NAFLD via network pharmacology
inferred← citeshttps://doi.org/10.1038/s41598-025-15921-wopenalex-snapshot
The identification of metabolites from gut microbiota in autism spectrum disorder via network pharmacology
inferred← citeshttps://doi.org/10.1038/s42003-024-06758-6openalex-snapshot
Deep active learning with high structural discriminability for molecular mutagenicity prediction
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/10.1038/s42256-024-00916-5openalex-snapshot
Leveraging language model for advanced multiproperty molecular optimization via prompt engineering
inferred← citeshttps://doi.org/10.1039/9781788015882-00155openalex-snapshot
Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysis
inferred← citeshttps://doi.org/10.1039/c3mb25309kopenalex-snapshot
Prediction of human genes and diseases targeted by xenobiotics using predictive toxicogenomic-derived models (PTDMs)
inferred← citeshttps://doi.org/10.1039/c4tx00174eopenalex-snapshot
In silico prediction of chemical aquatic toxicity with chemical category approaches and substructural alerts
inferred← citeshttps://doi.org/10.1039/c5tx00294jopenalex-snapshot
In silico prediction of hERG potassium channel blockage by chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7ra12957bopenalex-snapshot
The development and application of in silico models for drug induced liver injury
inferred← citeshttps://doi.org/10.1039/c7tx00144dopenalex-snapshot
In silico prediction of pesticide aquatic toxicity with chemical category approaches
inferred← citeshttps://doi.org/10.1039/c7tx00259aopenalex-snapshot
In silico prediction of chemical genotoxicity using machine learning methods and structural alerts
inferred← citeshttps://doi.org/10.1039/d1ra05976aopenalex-snapshot
Dietary stigmastane-type saponins as promising dual-target directed inhibitors of SARS-CoV-2 proteases: a structure-based screening
inferred← citeshttps://doi.org/10.1039/d4ra02122copenalex-snapshot
Sustainable methods for the carboxymethylation and methylation of ursolic acid with dimethyl carbonate under mild and acidic conditions
inferred← citeshttps://doi.org/10.1039/d4sc08736dopenalex-snapshot
Multi-objective drug design with a scaffold-aware variational autoencoder
inferred← citeshttps://doi.org/10.1039/d5cp00785bopenalex-snapshot
Pre-trained language models for protein and molecular design
inferred← citeshttps://doi.org/10.1039/d5dd00576kopenalex-snapshot
Benchmarking explainable AI methods for toxicophore detection and toxicity prediction
inferred← citeshttps://doi.org/10.1039/d6nj01536kopenalex-snapshot
Computationally driven design of celecoxib prodrugs based on essential amino acids for dual COX-2 and CDK2/cyclin-E inhibition suppressing breast cancer and inflammation
inferred← citeshttps://doi.org/10.1039/d6ra05786aopenalex-snapshot
From QSAR to deep learning: an interpretable comprehensive pipeline with a read-across approach for mutagenicity prediction via the Enalos Cloud Platform
inferred← citeshttps://doi.org/10.1080/07391102.2020.1835725openalex-snapshot
Exploring nature’s bounty: identification ofWithania somniferaas a promising source of therapeutic agents against COVID-19 by virtual screening andin silicoevaluation
inferred← citeshttps://doi.org/10.1080/07391102.2022.2064915openalex-snapshot
Targeting EGFR, RSK1, RAF1, PARP2 and LIN28B for several cancer type therapies with newly synthesized pyrazole derivatives via a computational study
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/10.1080/07391102.2023.2213777openalex-snapshot
Synthesis, structural, characterization, antibacterial and antibiotic modifying activity, ADMET study, molecular docking and dynamics of chalcone ( E )-1-(4-aminophenyl)-3-(4-nitrophenyl)prop-2-en-1-one in strains of Staphylococcus aureus carrying NorA and MepA efflux pumps
inferred← citeshttps://doi.org/10.1080/07391102.2023.2291172openalex-snapshot
Analysis of bioactive compounds of Olea europaea as potential inhibitors of SARS-CoV-2 main protease: a pharmacokinetics, molecular docking and molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1080/07391102.2025.2515254openalex-snapshot
In silico analysis of bioactive compounds of Nigella sativa as potential inhibitors of NS5B RdRp protein involved in the pathogenesis of hepatitis C virus
inferred← citeshttps://doi.org/10.1080/08927022.2024.2380031openalex-snapshot
Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast
inferred← citeshttps://doi.org/10.1080/08927022.2026.2715476openalex-snapshot
Artificial intelligence and molecular modelling-assisted drug discovery pipeline for natural inhibitors against DNA gyrase B subunit of Pseudomonas aeruginosa
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1442879openalex-snapshot
QSAR classification and regression models for β-secretase inhibitors using relative distance matrices
inferred← citeshttps://doi.org/10.1080/10799893.2020.1742741openalex-snapshot
Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study
inferred← citeshttps://doi.org/10.1080/15376516.2026.2643659openalex-snapshot
Interpretable multi-modality consensus QSAR framework: integrating machine and deep learning for enhanced multi-endpoint toxicity assessment
inferred← citeshttps://doi.org/10.1080/21691401.2022.2155661openalex-snapshot
New insight into gut microbiota-derived metabolites to enhance liver regeneration via network pharmacology 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/bioinformatics/btac342openalex-snapshot
HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer
inferred← citeshttps://doi.org/10.1093/mutage/gey038openalex-snapshot
Predicting Ames Mutagenicity Using Conformal Prediction in the Ames/QSAR International Challenge Project
inferred← citeshttps://doi.org/10.1093/toxres/tfaf008openalex-snapshot
Mutagenicity and carcinogenicity prediction of sugar substitutes: an in silico approach with compound-gene interactions network
inferred← citeshttps://doi.org/10.1093/toxsci/kfy146openalex-snapshot
Identification of Nontoxic Substructures: A New Strategy to Avoid Potential Toxicity Risk
inferred← citeshttps://doi.org/10.1101/2020.11.01.364240openalex-snapshot
Designing safe and potent herbicides with the cropCSM online resource
inferred← citeshttps://doi.org/10.1101/2021.01.15.426465openalex-snapshot
Raspberry pi: Assessments of emerging organic chemicals by the predictive in silico methods
inferred← citeshttps://doi.org/10.1101/2021.01.28.428696openalex-snapshot
In Silico: Mutagenicity and carcinogenicity prediction of Sugar substitutes
inferred← citeshttps://doi.org/10.1101/2023.01.11.523575openalex-snapshot
Variational graph encoders: a surprisingly effective generalist algorithm for holistic computer-aided drug design
inferred← citeshttps://doi.org/10.1101/2023.11.28.568989openalex-snapshot
ChemXTree :A Tree-enhanced Classification Approach to Small-molecule Drug Discovery
inferred← citeshttps://doi.org/10.1101/2024.03.14.584508openalex-snapshot
A new framework for evaluating model out-of-distribution generalisation for the biochemical domain
inferred← citeshttps://doi.org/10.1101/2025.07.14.664363openalex-snapshot
Improving ADMET prediction with descriptor augmentation of Mol2Vec embeddings
inferred← citeshttps://doi.org/10.1109/access.2020.3022850openalex-snapshot
Enhanced Graph Isomorphism Network for Molecular ADMET Properties Prediction
inferred← citeshttps://doi.org/10.1109/icicict46008.2019.8993265openalex-snapshot
Application of Machine Learning and Big data Analytics in Pharmacovigilance and Drug Safety
inferred← citeshttps://doi.org/10.1109/tcbbio.2025.3593917openalex-snapshot
DGX: Uncovering General Behavior of Deep Graph Models With Model-Level Explanation
inferred← citeshttps://doi.org/10.1111/cbdd.70227openalex-snapshot
Mitochondrial Dysfunction Induced by a Novel Salicylate‐Based 1,2,3‐Triazole Salt With Potent Antileishmanial Activity
inferred← citeshttps://doi.org/10.1111/fcp.12785openalex-snapshot
Potentiation of antibiotic activity, and efflux pumps inhibition by (2E)‐1‐(4‐aminophenyl)‐3‐(4‐fluorophenyl)prop‐2‐en‐1‐one
inferred← citeshttps://doi.org/10.1111/jfbc.14258openalex-snapshot
Network pharmacology‐based study to identify the significant pathways of Lentinula edodes against cancer
inferred← citeshttps://doi.org/10.1142/s2737416522500302openalex-snapshot
IMPDB: Indian Medicinal Phytochemical Database Curated for Drug Designing
inferred← citeshttps://doi.org/10.1155/2024/2086167openalex-snapshot
Exploration of Potent Human α ‐Glucosidase Inhibitors Using In Silico Approaches: Molecular Docking, DFT, Molecular Dynamics Simulations, and MMPBSA
inferred← citeshttps://doi.org/10.11648/j.abb.20210904.12openalex-snapshot
Screening of Secondary Metabolites in Artemisia annua as Potential Inhibitors of Coronavirus Proteases by in silico Approaches
inferred← citeshttps://doi.org/10.1177/02698811231187127openalex-snapshot
Modafinil: A closer look at its theoretical toxicological potential
inferred← citeshttps://doi.org/10.1177/1535370216689828openalex-snapshot
Synergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus : A computational and experimental study
inferred← citeshttps://doi.org/10.1177/15353702231209421openalex-snapshot
Review of machine learning and deep learning models for toxicity prediction
inferred← citeshttps://doi.org/10.1177/1934578x241284045openalex-snapshot
Evaluation of Bioactive Compounds in Tetrapleura tetraptera (Uyayak) and Its Activity Against Dihydropteroate Synthase (1AJ2) of E. coli : In-Sight from ADMET Profiling and Molecular Docking
inferred← citeshttps://doi.org/10.1186/s12894-025-01727-5openalex-snapshot
Comparison of PDE-5 inhibitors used in erectile dysfunction with some candidate molecules: A study involving molecular docking, ADMET, DFT, biological target, and activity
inferred← citeshttps://doi.org/10.1186/s12906-025-05054-yopenalex-snapshot
Determination of bioactive and anti-inflammatory molecules of Thymbra spicata L. from Mardin by GC–MS and LC–Orbitrap HRMS: a DFT, molecular docking, ADMET, biological target and activity study
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