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Predictivity of QSAR

https://doi.org/10.1021/ci8000088
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What this work says

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

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Evaluation of the TOPKAT system for predicting the carcinogenicity of chemicals
inferredcites →https://doi.org/10.1002/em.20013openalex-snapshot
Assessment of the sensitivity of the computational programs DEREK, TOPKAT, and MCASE in the prediction of the genotoxicity of pharmaceutical molecules
inferredcites →https://doi.org/10.1002/em.20158openalex-snapshot
Simple and α,β-unsaturated aldehydes: Correct prediction of genotoxic activity through structure-activity relationship models
inferredcites →https://doi.org/10.1002/em.20355openalex-snapshot
Mechanistic QSAR of aromatic amines: New models for discriminating between homocyclic mutagens and nonmutagens, and validation of models for carcinogens
inferredcites →https://doi.org/10.1002/em.2850190107openalex-snapshot
A QSAR investigation of the role of hydrophobicity in regulating mutagenicity in the ames test: 1. Mutagenicity of aromatic and heteroaromatic amines in Salmonella typhimurium TA98 and TA100
inferredcites →https://doi.org/10.1002/em.2850190108openalex-snapshot
Quantitative structure‐activity relationship investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test: 2. Mutagenicity of aromatic and heteroaromatic nitro compounds in Salmonella typhimurium TA100
inferredcites →https://doi.org/10.1002/em.2850240310openalex-snapshot
QSAR models for both mutagenic potency and activity: Application to nitroarenes and aromatic amines
inferredcites →https://doi.org/10.1002/qsar.19920110208openalex-snapshot
MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program
inferredcites →https://doi.org/10.1007/978-3-642-48736-1_5openalex-snapshot
Measuring Intra-Assay Agreement for the Ames Salmonella Assay
inferredcites →https://doi.org/10.1007/s002109900175openalex-snapshot
Gender and hypertension interact to regulate neuropeptide Y receptor responsiveness
inferredcites →https://doi.org/10.1016/s0027-5107(98)00068-2openalex-snapshot
Structure-based methods for predicting mutagenicity and carcinogenicity: are we there yet?
inferredcites →https://doi.org/10.1016/s0169-409x(02)00012-1openalex-snapshot
Computer systems for the prediction of toxicity: an update
inferredcites →https://doi.org/10.1016/s1093-3263(01)00123-1openalex-snapshot
Beware of q2!
inferredcites →https://doi.org/10.1016/s1383-5742(03)00051-6openalex-snapshot
The second National Toxicology Program comparative exercise on the prediction of rodent carcinogenicity: definitive results
inferredcites →https://doi.org/10.1016/s1383-5742(97)00021-5openalex-snapshot
The first US National Toxicology Program exercise on the prediction of rodent carcinogenicity: definitive results
inferredcites →https://doi.org/10.1021/ci050150zopenalex-snapshot
Prediction of the Rodent Carcinogenicity of 60 Pesticides by the DEREKfW Expert System
inferredcites →https://doi.org/10.1021/ci980228uopenalex-snapshot
On the Equivalence Between Different Descriptions of Molecules: Value for Computational Approaches
inferredcites →https://doi.org/10.1021/cr0102009openalex-snapshot
Chem-Bioinformatics: Comparative QSAR at the Interface between Chemistry and Biology
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/cr9901079openalex-snapshot
Quantitative Structure−Activity Relationships of Mutagenic and Carcinogenic Aromatic Amines
inferredcites →https://doi.org/10.1021/jm00196a017openalex-snapshot
Chance factors in studies of quantitative structure-activity relationships
inferredcites →https://doi.org/10.1021/jm00265a001openalex-snapshot
Model building in structure-activity relations. Reexamination of adrenergic blocking activity of .beta.-halo-.beta.-arylalkylamines
inferredcites →https://doi.org/10.1021/jm00265a003openalex-snapshot
Nucleic acids. 14. Synthesis and antiviral activity of some 5'-esters of 9-.beta.-D-arabinofuranosyladenine (ara-A)
inferredcites →https://doi.org/10.1023/a:1007601015854openalex-snapshot
Robust Classification for Imprecise Environments
inferredcites →https://doi.org/10.1080/10590500701201828openalex-snapshot
The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens
inferredcites →https://doi.org/10.1080/1062936032000101510openalex-snapshot
(Q)SAR S : gatekeepers against risk on chemicals?
inferredcites →https://doi.org/10.1080/10629369908039182openalex-snapshot
Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK, StAR and METEOR
inferredcites →https://doi.org/10.1093/carcin/22.9.1561openalex-snapshot
Prediction of rodent carcinogenicity of aromatic amines: a quantitative structure-activity relationships model
inferredcites →https://doi.org/10.1093/mutage/17.4.321openalex-snapshot
Comparison of the computer programs DEREK and TOPKAT to predict bacterial mutagenicity
inferredcites →https://doi.org/10.1289/ehp.5758openalex-snapshot
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.
inferredcites →https://doi.org/10.1289/ehp.96104s51001openalex-snapshot
The NIEHS Predictive-Toxicology Evaluation Project.
inferredcites →https://doi.org/10.1507/endocrine1927.39.6_511openalex-snapshot
Biological Activity and Chemical Structure
inferredcites →https://doi.org/10.2174/1568026013395074openalex-snapshot
Integration of Computational Analysis as a Sentinel Tool in Toxicological Assessments
inferredcites →https://doi.org/10.2174/157340906777441663openalex-snapshot
Structural Alerts of Mutagens and Carcinogens
inferredcites →https://doi.org/10.2174/157340906777441672openalex-snapshot
The Art of Data Mining the Minefields of Toxicity Databases to Link Chemistry to Biology

What points at this work

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

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In SilicoADME/Tox Predictions
inferred← citeshttps://doi.org/10.1002/9783527673261.ch13openalex-snapshot
Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes
inferred← citeshttps://doi.org/10.1002/em.20683openalex-snapshot
Flexible use of qsar models in predictive toxicology: A case study on aromatic amines
inferred← citeshttps://doi.org/10.1002/jat.2804openalex-snapshot
Chemoinformatics and chemical genomics: potential utility of in silico methods
inferred← citeshttps://doi.org/10.1002/jcc.21351openalex-snapshot
A new strategy of outlier detection for QSAR/QSPR
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A self‐adaptive genetic algorithm‐artificial neural network algorithm with leave‐one‐out cross validation for descriptor selection in QSAR study
inferred← citeshttps://doi.org/10.1002/jccs.201900528openalex-snapshot
Structure–property relationships of aliphatic esters using topological descriptors and backward ‐ multiple linear regression method
inferred← citeshttps://doi.org/10.1002/minf.201000154openalex-snapshot
Using Local Models to Improve (Q)SAR Predictivity
inferred← citeshttps://doi.org/10.1002/minf.201000177openalex-snapshot
A Risk Assessment Perspective of Current Practice in Characterizing Uncertainties in QSAR Regression Predictions
inferred← citeshttps://doi.org/10.1002/ps.5873openalex-snapshot
Novel sulfone derivatives containing a 1,3,4‐oxadiazole moiety: design and synthesis based on the 3D‐QSAR model as potential antibacterial agent
inferred← citeshttps://doi.org/10.1002/qsar.200810173openalex-snapshot
Optimal Sparse Descriptor Selection for QSAR Using Bayesian Methods
inferred← citeshttps://doi.org/10.1002/qua.27057openalex-snapshot
Comparative QSAR modeling of 2‐phenylindol derivatives for predicting the anticancer activity using genetic algorithm multiple linear regression and back‐propagation‐artificial neural network techniques
inferred← citeshttps://doi.org/10.1002/qua.27259openalex-snapshot
QSPR study to predict some of quantum chemical properties of anticancer imidazo[4,5‐b]pyridine derivatives using genetic algorithm multiple linear regression and molecular descriptors
inferred← citeshttps://doi.org/10.1002/qua.27260openalex-snapshot
QSPR analysis to predict some quantum chemical properties of 2‐phenylindol derivatives as anticancer drugs using molecular descriptor and genetic algorithm multiple linear regression
inferred← citeshttps://doi.org/10.1002/qua.27314openalex-snapshot
QSAR studies of quinoline alkaloids camptothecin derivatives for prediction anticancer activity using linear and nonlinear methods
inferred← citeshttps://doi.org/10.1007/978-1-62703-050-2_6openalex-snapshot
Prediction of Physicochemical Properties
inferred← citeshttps://doi.org/10.1007/978-1-62703-059-5_15openalex-snapshot
Predictive Computational Toxicology to Support Drug Safety Assessment
inferred← citeshttps://doi.org/10.1007/978-1-62703-059-5_4openalex-snapshot
Mutagenicity, Carcinogenicity, and Other End points
inferred← citeshttps://doi.org/10.1007/978-3-032-22211-4_16openalex-snapshot
Crypto-Agility in Post-quantum Cybersecurity with AI-Driven Dynamic Key Management
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_14openalex-snapshot
Counter-Propagation Artificial Neural Network Models for Prediction of Carcinogenicity of Non-congeneric Chemicals for Regulatory Uses
inferred← citeshttps://doi.org/10.1007/978-90-481-2687-3_10openalex-snapshot
Structure–Activity Relationships in Nitro-Aromatic Compounds
inferred← citeshttps://doi.org/10.1007/s00204-011-0693-2openalex-snapshot
Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010
inferred← citeshttps://doi.org/10.1007/s00216-015-8667-5openalex-snapshot
Identification of sulforhodamine B photodegradation products present in nonpermanent tattoos by micro liquid chromatography coupled with tandem high-resolution mass spectrometry
inferred← citeshttps://doi.org/10.1007/s10822-009-9276-1openalex-snapshot
Robust optimization of scoring functions for a target class
inferred← citeshttps://doi.org/10.1007/s10822-013-9637-7openalex-snapshot
QSAR model based on weighted MCS trees approach for the representation of molecule data sets
inferred← citeshttps://doi.org/10.1007/s11030-010-9232-yopenalex-snapshot
Prediction of carcinogenicity for diverse chemicals based on substructure grouping and SVM modeling
inferred← citeshttps://doi.org/10.1007/s11224-013-0293-2openalex-snapshot
SMILES-based quantitative structure–retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles
inferred← citeshttps://doi.org/10.1007/s11356-013-1504-5openalex-snapshot
An integrated approach to model the biomagnification of organic pollutants in aquatic food webs of the Yangtze Three Gorges Reservoir ecosystem using adapted pollution scenarios
inferred← citeshttps://doi.org/10.1007/s11356-019-05482-7openalex-snapshot
Inhibition effect of natural flavonoids on red tide alga Phaeocystis globosa and its quantitative structure-activity relationship
inferred← citeshttps://doi.org/10.1007/s12539-013-0038-3openalex-snapshot
Comparative pharmacophore modeling and QSAR studies for structural requirements of some substituted 2-aminopyridines derivatives as inhibitors nitric oxide synthases
inferred← citeshttps://doi.org/10.1007/s12539-015-0004-3openalex-snapshot
Comparative Pharmacophore Modeling and QSAR Studies for Structural Requirements of some Substituted 2-Aminopyridine Derivatives as Inhibitors of Nitric Oxide Synthases
inferred← citeshttps://doi.org/10.1007/s13369-022-06915-1openalex-snapshot
An Improved Multivariate Adaptive Regression Splines (MARS) Method for Prediction of Compressive Strength of High-Strength (HS) Concrete
inferred← citeshttps://doi.org/10.1016/b978-0-08-100295-7.00009-8openalex-snapshot
Prediction of perception using structure–activity models
inferred← citeshttps://doi.org/10.1016/b978-0-12-396975-0.00009-7openalex-snapshot
Application of Modeling for Industrial Hygiene and Toxicological Issues
inferred← citeshttps://doi.org/10.1016/j.drudis.2014.09.024openalex-snapshot
Multiscale quantum chemical approaches to QSAR modeling and drug design
inferred← citeshttps://doi.org/10.1016/j.envpol.2017.09.065openalex-snapshot
Effect doses for protection of human health predicted from physicochemical properties of metals/metalloids
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2025.138069openalex-snapshot
Molecular docking–QSAR–Kronecker-regularized least squares-based multiple machine learning for assessment and prediction of PFAS–protein binding interactions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.02.005openalex-snapshot
Does electron-correlation has any role in the quantitative structure–activity relationships?
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Editorial - Epigenetics and chemical safety
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Relating methanogen community structure and anaerobic digester function
inferred← citeshttps://doi.org/10.1016/j.yrtph.2010.09.019openalex-snapshot
Development of quantitative structure–activity relationship (QSAR) models to predict the carcinogenic potency of chemicals. II. Using oral slope factor as a measure of carcinogenic potency
inferred← citeshttps://doi.org/10.1016/j.yrtph.2014.12.009openalex-snapshot
Evaluation of aromatic amines with different purities and different solvent vehicles in the Ames test
inferred← citeshttps://doi.org/10.1021/ci100072zopenalex-snapshot
Pharmaceutical Perspectives of Nonlinear QSAR Strategies
inferred← citeshttps://doi.org/10.1021/ci800209kopenalex-snapshot
Robust Cross-Validation of Linear Regression QSAR Models
inferred← citeshttps://doi.org/10.1021/cr100222qopenalex-snapshot
Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for Predictive Toxicology
inferred← citeshttps://doi.org/10.1021/ie301079ropenalex-snapshot
Review of Existing QSAR/QSPR Models Developed for Properties Used in Hazardous Chemicals Classification System
inferred← citeshttps://doi.org/10.1039/9781849732093-00059openalex-snapshot
Data Quality Assessment for In Silico Methods: A Survey of Approaches and Needs
inferred← citeshttps://doi.org/10.1039/9781849732093-00301openalex-snapshot
Developing the Applicability Domain of In Silico Models: Relevance, Importance and Methods
inferred← citeshttps://doi.org/10.1039/c6ra14630aopenalex-snapshot
Quantum-chemically-calculated mechanistically interpretable molecular descriptors for drug-action mechanism study – a case study of anthracycline anticancer antibiotics
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/10.1080/10590500902885593openalex-snapshot
Predictive Models for Carcinogenicity and Mutagenicity: Frameworks, State-of-the-Art, and Perspectives
inferred← citeshttps://doi.org/10.1080/10590501.2014.877648openalex-snapshot
Performance of (Q)SAR Models for Predicting Ames Mutagenicity of Aryl Azo and Benzidine Based Compounds
inferred← citeshttps://doi.org/10.1080/10590501.2015.1096885openalex-snapshot
Alternative Toxicity Testing: Analyses on Skin Sensitization, ToxCast Phases I and II, and Carcinogenicity Provide Indications on How to Model Mechanisms Linked to Adverse Outcome Pathways
inferred← citeshttps://doi.org/10.1080/10590501.2016.1166879openalex-snapshot
New clues on carcinogenicity-related substructures derived from mining two large datasets of chemical compounds
inferred← citeshttps://doi.org/10.1080/10629360802550473openalex-snapshot
QSAR models for reproductive toxicity and endocrine disruption in regulatory use – a preliminary investigation
inferred← citeshttps://doi.org/10.1080/10629360902949567openalex-snapshot
How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
inferred← citeshttps://doi.org/10.1080/10629360903563250openalex-snapshot
Counter propagation artificial neural network categorical models for prediction of carcinogenicity for non-congeneric chemicals
inferred← citeshttps://doi.org/10.1080/1062936x.2010.501818openalex-snapshot
Mammary carcinogen-protein binding potentials: novel and biologically relevant structure–activity relationship model descriptors
inferred← citeshttps://doi.org/10.1080/1062936x.2012.657236openalex-snapshot
Role ofin silicogenotoxicity tools in the regulatory assessment of pharmaceutical impurities
inferred← citeshttps://doi.org/10.1080/1062936x.2012.728996openalex-snapshot
Chemical structure determines target organ carcinogenesis in rats
inferred← citeshttps://doi.org/10.1080/1062936x.2014.898694openalex-snapshot
Structure–activity relationship models for rat carcinogenesis and assessing the role mutagens play in model predictivity
inferred← citeshttps://doi.org/10.1080/10807031003788840openalex-snapshot
Cost-Effectiveness Analysis of Chemical Testing for Decision-Support: How to Include Animal Welfare?
inferred← citeshttps://doi.org/10.1080/10937404.2010.483933openalex-snapshot
The Future of Toxicity Testing
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Predicting disease trait with genomic data: a composite kernel approach
inferred← citeshttps://doi.org/10.1093/mutage/get016openalex-snapshot
New perspectives in toxicological information management, and the role of ISSTOX databases in assessing chemical mutagenicity and carcinogenicity
inferred← citeshttps://doi.org/10.1093/nar/gkn850openalex-snapshot
SuperToxic: a comprehensive database of toxic compounds
inferred← citeshttps://doi.org/10.1177/0960327108097689openalex-snapshot
Tools for evidence-based toxicology: computational-based strategies as a viable modality for decision support in chemical safety evaluation and risk assessment
inferred← citeshttps://doi.org/10.1186/1752-153x-4-s1-s3openalex-snapshot
New public QSAR model for carcinogenicity
inferred← citeshttps://doi.org/10.1186/1758-2946-1-11openalex-snapshot
DPRESS: Localizing estimates of predictive uncertainty
inferred← citeshttps://doi.org/10.1289/ehp3264openalex-snapshot
Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints
inferred← citeshttps://doi.org/10.1504/ijcbdd.2012.049201openalex-snapshot
Fourth generation detour matrix-based topological indices for QSAR/QSPR - Part-1: development and evaluation
inferred← citeshttps://doi.org/10.1517/17425255.2010.486400openalex-snapshot
Alternatives to the carcinogenicity bioassay: in silico methods, and the in vitro and in vivo mutagenicity assays
inferred← citeshttps://doi.org/10.1517/17425255.2010.495118openalex-snapshot
The computational prediction of genotoxicity
inferred← citeshttps://doi.org/10.1517/17425255.2012.666238openalex-snapshot
Alternatives to the carcinogenicity bioassay for toxicity prediction: are we there yet?
inferred← citeshttps://doi.org/10.1517/17460441.2010.492827openalex-snapshot
Advances in computational methods to predict the biological activity of compounds
inferred← citeshttps://doi.org/10.1517/17460441.2015.1083006openalex-snapshot
Quantitative structure–activity relationship: promising advances in drug discovery platforms
inferred← citeshttps://doi.org/10.2174/1386207322666190708112251openalex-snapshot
Quantitative Structure-Activity Relationship Study of Camptothecin Derivatives as Anticancer Drugs Using Molecular Descriptors
inferred← citeshttps://doi.org/10.2174/1573409915666191028110756openalex-snapshot
QSPR Models for the Prediction of Some Thermodynamic Properties of Cycloalkanes Using GA-MLR Method
inferred← citeshttps://doi.org/10.2478/s11532-014-0555-xopenalex-snapshot
QSAR study of the DPPH· radical scavenging activity of coumarin derivatives and xanthine oxidase inhibition by molecular docking
inferred← citeshttps://doi.org/10.2788/11111openalex-snapshot
Alternative methods for regulatory toxicology – a state-of-the-art review
inferred← citeshttps://doi.org/10.2788/26123openalex-snapshot
Review of QSAR Models and Software Tools for Predicting of Genotoxicity and Carcinogenicity
inferred← citeshttps://doi.org/10.2903/j.efsa.2025.9738openalex-snapshot
Safety evaluation of jagua (genipin‐glycine) blue as a food additive
inferred← citeshttps://doi.org/10.3390/molecules14051660openalex-snapshot
On Two Novel Parameters for Validation of Predictive QSAR Models
inferred← citeshttps://doi.org/10.3390/molecules15031987openalex-snapshot
QSAR Models for Reproductive Toxicity and Endocrine Disruption Activity
inferred← citeshttps://doi.org/10.3390/molecules28073105openalex-snapshot
Quantitative Structure–Electrochemistry Relationship (QSER) Studies on Metal–Amino–Porphyrins for the Rational Design of CO2 Reduction Catalysts
inferred← citeshttps://doi.org/10.3390/ph10020052openalex-snapshot
Anti-Mycobacterial Evaluation of 7-Chloro-4-Aminoquinolines and Hologram Quantitative Structure–Activity Relationship (HQSAR) Modeling of Amino–Imino Tautomers
inferred← citeshttps://doi.org/10.4155/fmc.09.41openalex-snapshot
Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances
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