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Promises and Pitfalls of Quantitative Structure−Activity Relationship Approaches for Predicting Metabolism and Toxicity

https://doi.org/10.1021/tx800252e
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APPLICATION OF QSARs, EXTRAPOLATION AND EQUILIBRIUM PARTITIONING IN AQUATIC EFFECTS ASSESSMENT. I. NARCOTIC INDUSTRIAL POLLUTANTS
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Octahedral Complexes in the Polymerization of α‐Olefins
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A QSAR Study of the Brain/Blood Partition Coefficients on the Basis of pKa Values
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Quantitative Structure–Activity Relationships for Enzymatic Activity of Chloroperoxidase on Metabolizing Organophosphorus Pesticides
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Principles of QSAR models validation: internal and external
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Physicochemical Properties
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Structure-toxicity relationships for selected benzyl alcohols and the polar narcosis mechanism of toxicity
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Practical applications of quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology
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Mutagenicity of quinolines in Salmonella typhimurium TA100. A QSAR study based on hydrophobicity and molecular orbital determinants
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The acute toxicity of aldehydes to the guppy
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Principal component analysis
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A new algorithm for optimal, distance-based experimental design
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Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants
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A quantitative structure-activity relationship for the eye irritation potential of neutral organic chemicals
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STERIC EFFECTS IN ORGANIC CHEMISTRY
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On the role of polarizability in QSAR
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Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors
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Structure–activity relationships for halobenzene induced cytotoxicity in rat and human hepatoctyes
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A QSAR study of acute toxicity of N-substituted fluoroacetamides to rats
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PCA and PLS with very large data sets
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Computational prediction of drug toxicity: the case of mutagenicity and carcinogenicity
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Evaluation of electronic, lipophilic and membrane affinity effects on antiproliferative activity of 5-substituted-2-(2,4-dihydroxyphenyl)-1,3,4-thiadiazoles against various human cancer cells
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Stereoelectronic properties and activity of some imidazolinone herbicides: a computational approach☆
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Unsupervised stratification of cross-validation for accuracy estimation
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Acute toxicity of polar narcotics to three aquatic species (Daphnia magna, poecilia reticulata and Lymnaea stagnalis) and its relation to hydrophobicity
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Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective
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PLS-regression: a basic tool of chemometrics
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Commercial toxicology prediction systems: a regulatory perspective
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Use of the PI Index in Predicting Toxicity of Nitrobenzene Derivatives
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Beware of q2!
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Quantitative Structure−Activity Relationships for the Aquatic Toxicity of Polar and Nonpolar Narcotic Pollutants
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Quantitative Structure-Activity Relationships Based on Computer Calculated Parameters for the Overall Rate of Glutathione S-Transferase Catalyzed Conjugation of a Series of Fluoronitrobenzenes
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Quantitative Structure−Activity Analyses of Nitrobenzene Toxicity to Tetrahymena pyriformis
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Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
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Validation of a QSAR model for acute toxicity
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Molecular modeling of human cytochrome P450–substrate interactions
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Structure–Toxicity Relationships for the Fathead Minnow, Pimephales promelas: Narcotic Industrial Chemicals
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Report of the Workshop on the Validation of QSARs and Other Computational Prediction Models
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The Principles of Humane Experimental Technique

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

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Integrative Chemical–Biological Read-Across Approach for Chemical Hazard Classification
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Modeling Liver-Related Adverse Effects of Drugs Using kNearest Neighbor Quantitative Structure−Activity Relationship Method
inferred← citeshttps://doi.org/10.1039/9781849732093-00011openalex-snapshot
Introduction to QSAR and Other In Silico Methods to Predict Toxicity
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/10.1039/9781849737920-00163openalex-snapshot
Computers Instead of Cells: Computational Modeling of Chemical Toxicity
inferred← citeshttps://doi.org/10.1039/d2nj01923jopenalex-snapshot
The first report on predictive comparative ligand-based multi-QSAR modeling analysis of 4-pyrimidinone and 2-pyridinone based APJ inhibitors
inferred← citeshttps://doi.org/10.1039/d2nj01944bopenalex-snapshot
Monte Carlo optimization method based QSAR modeling of postmortem redistribution of structurally diverse drugs
inferred← citeshttps://doi.org/10.1039/d4ew00377bopenalex-snapshot
Removal rate constants are not necessarily constant: the case of organic micropollutant removal in wastewater treatment plants
inferred← citeshttps://doi.org/10.1080/08927022.2018.1471692openalex-snapshot
Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space
inferred← citeshttps://doi.org/10.1080/1062936x.2021.1976831openalex-snapshot
A robust classification-dependent multi-molecular modelling study on some biphenyl sulphonamide based MMP-8 inhibitors
inferred← citeshttps://doi.org/10.1080/10937404.2010.483933openalex-snapshot
The Future of Toxicity Testing
inferred← citeshttps://doi.org/10.1080/10937404.2012.632360openalex-snapshot
Reconstructing Human Exposures Using Biomarkers and other “Clues”
inferred← citeshttps://doi.org/10.1093/jat/bku025openalex-snapshot
Applying Quantitative Structure–Activity Relationship (QSAR) Methodology for Modeling Postmortem Redistribution of Benzodiazepines and Tricyclic Antidepressants
inferred← citeshttps://doi.org/10.1101/2024.08.29.610278openalex-snapshot
A Systematic Analysis of Read-Across Adaptations in Testing Proposal Evaluations by the European Chemicals Agency
inferred← citeshttps://doi.org/10.1142/9789811204555_0001openalex-snapshot
High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design
inferred← citeshttps://doi.org/10.1177/026119291404200109openalex-snapshot
Mechanistically-based QSARs to Describe Metabolic Constants in Mammals
inferred← citeshttps://doi.org/10.1201/b19853-4openalex-snapshot
The rm2 Metrics for Validation of QSAR/QSPR Models
inferred← citeshttps://doi.org/10.14573/altex.1710141openalex-snapshot
Computational approaches to chemical hazard assessment
inferred← citeshttps://doi.org/10.1504/ijcbdd.2018.10015802openalex-snapshot
Comparative analysis of machine learning based QSAR models and molecular docking studies to screen potential anti-tubercular inhibitors against InhA of mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1517/17425255.2011.602066openalex-snapshot
Challenges for computational structure–activity modelling for predicting chemical toxicity: future improvements?
inferred← citeshttps://doi.org/10.1517/17425255.2012.699041openalex-snapshot
Current toxicological aspects on drug and chemical transport and metabolism across the human placental barrier
inferred← citeshttps://doi.org/10.2174/1568026614666140506121116openalex-snapshot
Integrative Approaches for Predicting In Vivo Effects of Chemicals from their Structural Descriptors and the Results of Short-Term Biological Assays
inferred← citeshttps://doi.org/10.2174/1573409915666191010104527openalex-snapshot
Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives
inferred← citeshttps://doi.org/10.3389/fphar.2018.01035openalex-snapshot
Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities
inferred← citeshttps://doi.org/10.3390/molecules14051660openalex-snapshot
On Two Novel Parameters for Validation of Predictive QSAR Models
inferred← citeshttps://doi.org/10.3390/molecules20058270openalex-snapshot
Prediction of Placental Barrier Permeability: A Model Based on Partial Least Squares Variable Selection Procedure
inferred← citeshttps://doi.org/10.3390/molecules30050995openalex-snapshot
Hepatotoxicity Evaluation of Levornidazole and Its Three Main Impurities: Based on Structure–Toxicity Classification Prediction Combined with Zebrafish Toxicity Assessment
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