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The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1021/ci0497511openalex-snapshot
Determining the Validity of a QSAR Model − A Classification Approach
inferredcites →https://doi.org/10.1021/ci0500381openalex-snapshot
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1023/a:1025358319677openalex-snapshot
In silico ADME/Tox: why models fail
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Recent Advances in Development, Validation, and Exploitation of QSAR Models
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Recent Advances in Development, Validation, and Exploitation of QSAR Models
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EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION
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MOLECULAR SIMILARITY ANALYSIS
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Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect
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Development and OECD‐Guided Experimental Validation of Eigenvalue‐Based QSAR Models for Skin Permeation
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Development and implementation of (Q)SAR modeling within the CHARMMing web-user interface
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Best Practices for QSAR Model Development, Validation, and Exploitation
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Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development
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Global or Local QSAR: Is There a Way Out?
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Multi‐Objective Feature Selection in QSAR Using a Machine Learning Approach
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In Silico Methods for Toxicity Prediction
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Towards the Revival of Interpretable QSAR Models
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The Use of Topological Indices in QSAR and QSPR Modeling
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Recent Trends in Statistical QSAR Modeling of Environmental Chemical Toxicity
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Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
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Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_37-3openalex-snapshot
Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
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Is computational toxicology withering on the vine?
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Quantitative structure–activity relationships for organophosphates binding to acetylcholinesterase
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QMOD: physically meaningful QSAR
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The inevitable QSAR renaissance
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Does your model weigh the same as a Duck?
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Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose
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QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors
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QSAR modelling of carcinogenicity by balance of correlations
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QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations
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Reliably assessing prediction reliability for high dimensional QSAR data
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Quasi-SMILES: quantitative structure–activity relationships to predict anticancer activity
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Prediction of Drug Distribution in Rat and Humans Using an Artificial Neural Networks Ensemble and a PBPK Model
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Naïve Bayesian Models for Vero Cell Cytotoxicity
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QSAR as a random event: criteria of predictive potential for a chance model
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Perspectives on Non-Animal Alternatives for Assessing Sensitization Potential in Allergic Contact Dermatitis
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2/3D Pharmacophore definitions and their application
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Identification of concealed structural alerts using QSTR modeling for Pseudokirchneriella subcapitata
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Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids
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Critical comparative analysis, validation and interpretation of SVM and PLS regression models in a QSAR study on HIV-1 protease inhibitors
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Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines
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Interpretable linear and nonlinear quantitative structure-selectivity relationship (QSSR) modeling of a biomimetic catalytic system by particle swarm optimization based sparse regression
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PyDescriptor: A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors
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Quantitative structure–toxicity relationships in translational toxicology
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On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility
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Modelling iterative compound optimisation using a self-avoiding walk
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Navigating structure–activity landscapes
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Computational quantum chemistry and adaptive ligand modeling in mechanistic QSAR
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Multiscale quantum chemical approaches to QSAR modeling and drug design
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From machine learning to deep learning: progress in machine intelligence for rational drug discovery
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QSPR modeling bioconcentration factor (BCF) by balance of correlations
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InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance
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Self-organizing molecular field analysis of NSAIDs: Assessment of pharmacokinetic and physicochemical properties using 3D-QSPkR approach
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From alternative methods to a new toxicology
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Rough set-based SAR analysis: An inductive method
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Quantitative structure–property relationships for the reactivity parameters of acrylate monomers
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Mechanism-driven modeling of chemical hepatotoxicity using structural alerts and an in vitro screening assay
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Bridging the gap between molecular descriptors and mechanism: Cases studies by molecular dynamics simulations
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Multimedia environmental chemical partitioning from molecular information
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The unreliability of the reliability criteria in the estimation of QSAR for skin sensitivity: A pun or a reliable law?
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Computational Analysis of Structure–Activity Relationships
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GeoDILI: A Robust and Interpretable Model for Drug-Induced Liver Injury Prediction Using Graph Neural Network-Based Molecular Geometric Representation
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An Overview of Machine Learning and Big Data for Drug Toxicity Evaluation
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Understanding the Roles of the “Two QSARs”
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Chemists: AI Is Here; Unite To Get the Benefits
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The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes
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Feature Selection in Multivariate Linear Regression Models for Data-Efficient Reaction Optimization
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Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
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Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series
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Identification of Alternative Binding Sites for Inhibitors of HIV-1 Ribonuclease H Through Comparative Analysis of Virtual Enrichment Studies
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A Scaffold-Independent Subcellular Event-Based Analysis: Characterization of Significant Structural Modifications
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How Experimental Errors Influence Drug Metabolism and Pharmacokinetic QSAR/QSPR Models
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Recursive Random Forests Enable Better Predictive Performance and Model Interpretation than Variable Selection by LASSO
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Virtual Screening for R-Groups, including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA
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PLS regression-based chemometric modeling of odorant properties of diverse chemical constituents of black tea and coffee
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Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship
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Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints
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JavaDL: a Java-based Deep Learning Tool to Predict Drug Responses
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coral Software: QSAR for Anticancer Agents
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Interpretable correlation descriptors for quantitative structure-activity relationships
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A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding
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A Novel Two-Step Hierarchical Quantitative Structure–Activity Relationship Modeling Work Flow for Predicting Acute Toxicity of Chemicals in Rodents
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Toward Proper 3D-QSAR Datasets for Parameter Evaluation
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Food for thought ... on alternative methods for cosmetics safety testing
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Food for thought … on alternative methods for chemical safety testing
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The computational prediction of genotoxicity
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Challenges for computational structure–activity modelling for predicting chemical toxicity: future improvements?
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Advances in computational methods to predict the biological activity of compounds
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Quantitative structure–activity relationship: promising advances in drug discovery platforms
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New statistical learning methods for chemical toxicity data analysis
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Molecular Similarity and Xenobiotic Metabolism
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Structure- and Ligand-Based Design of Novel Antimicrobial Agents
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Pharmacophore optimization of substituted N-phenyl-2,2-dichloroacetamide using molecular modelling studies, design, ADMET prediction, synthesis and evaluation of potential anti-cancer agents.
inferred← citeshttps://doi.org/10.2147/dddt.s126344openalex-snapshot
Quantum mechanics implementation in drug-design workflows: does it really help?
inferred← citeshttps://doi.org/10.2174/092986710791233661openalex-snapshot
Statistical Molecular Design of Balanced Compound Libraries for QSAR Modeling
inferred← citeshttps://doi.org/10.2174/1871524910909030246openalex-snapshot
A Structure-Affinity and Comparative Molecular Field Analysis of Sigma-2 (σ2) Receptor Ligands
inferred← citeshttps://doi.org/10.22201/fq.18708404e.2023.2.83233openalex-snapshot
Inteligencia artificial en el diseño de fármacos: hacia la inteligencia aumentada
inferred← citeshttps://doi.org/10.2741/3788openalex-snapshot
Theoretical and computational approaches to ligand-based drug discovery
inferred← citeshttps://doi.org/10.3389/fddsv.2021.728551openalex-snapshot
Grand Challenges of Computer-Aided Drug Design: The Road Ahead
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Predictive Modeling of Estrogen Receptor Binding Agents Using Advanced Cheminformatics Tools and Massive Public Data
inferred← citeshttps://doi.org/10.3389/fnins.2022.981294openalex-snapshot
More than meets the AI: The possibilities and limits of machine learning in olfaction
inferred← citeshttps://doi.org/10.3390/biomedinformatics3040070openalex-snapshot
Transforming Drug Design: Innovations in Computer-Aided Discovery for Biosimilar Agents
inferred← citeshttps://doi.org/10.3390/molecules25061292openalex-snapshot
QSPR/QSAR: State-of-Art, Weirdness, the Future
inferred← citeshttps://doi.org/10.3390/molecules26071834openalex-snapshot
QSAR and Pharmacophore Modeling of Nitrogen Heterocycles as Potent Human N-Myristoyltransferase (Hs-NMT) Inhibitors
inferred← citeshttps://doi.org/10.37285/ijddd.4.3.4openalex-snapshot
3D-QSAR Studies Combined with Virtual Screening to Identify Novel Inhibitors of N-Acetyl Glucosamine 1-Phosphate Uridyltransferase from Mycobacterium Tuberculosis
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An Epistemological Analysis of QSPR/QSAR Models
inferred← citeshttps://doi.org/10.4018/978-1-60960-860-6.ch014openalex-snapshot
An Epistemological Analysis of QSPR/QSAR Models
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The Current Limits in Virtual Screening and Property Prediction
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Systematic Computational Analysis of Structure–Activity Relationships: Concepts, Challenges and Recent Advances
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Prediction of Human Health and Ecotoxicity of Chemical Substances Using the OECD QSAR Application Toolbox
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