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Determining the Validity of a QSAR Model − A Classification Approach

https://doi.org/10.1021/ci0497511
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What this work says

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

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inferredcites →https://doi.org/10.1017/cbo9780511812651openalex-snapshot
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Molecular shape and the prediction of high-performance liquid chromatographic retention indexes of polycyclic aromatic hydrocarbons
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Feature selection and transduction for prediction of molecular bioactivity for drug design

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inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527633326.ch5openalex-snapshot
Pharmacophore Models for Virtual Screening
inferred← citeshttps://doi.org/10.1002/9783527806539.ch2openalex-snapshot
QSAR/QSPR
inferred← citeshttps://doi.org/10.1002/biot.201800696openalex-snapshot
Cross‐Interaction Chromatography‐Based QSAR Model for Early‐Stage Screening to Facilitate Enhanced Developability of Monoclonal Antibody Therapeutics
inferred← citeshttps://doi.org/10.1002/cem.1094openalex-snapshot
Modeling based on subspace orthogonal projections for QSAR and QSPR research
inferred← citeshttps://doi.org/10.1002/chin.200515226openalex-snapshot
Determining the Validity of a QSAR Model — A Classification Approach.
inferred← citeshttps://doi.org/10.1002/mrm.21519openalex-snapshot
Mimicking the human expert: Pattern recognition for an automated assessment of data quality in MR spectroscopic images
inferred← citeshttps://doi.org/10.1002/qsar.200510161openalex-snapshot
On Selection of Training and Test Sets for the Development of Predictive QSAR models
inferred← citeshttps://doi.org/10.1002/qsar.200710043openalex-snapshot
On Some Aspects of Variable Selection for Partial Least Squares Regression Models
inferred← citeshttps://doi.org/10.1002/qsar.200810130openalex-snapshot
Exploring 2D and 3D QSARs of 2,4‐Diphenyl‐1,3‐oxazolines for Ovicidal Activity Against Tetranychus urticae
inferred← citeshttps://doi.org/10.1007/978-1-0716-4003-6_6openalex-snapshot
Applicability Domain for Trustable Predictions
inferred← citeshttps://doi.org/10.1007/978-1-4939-7899-1_6openalex-snapshot
Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling
inferred← citeshttps://doi.org/10.1007/978-1-59745-532-9_13openalex-snapshot
Molecular Modeling: Considerations for the Design of Pharmaceuticals and Biopharmaceuticals
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_9openalex-snapshot
QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties
inferred← citeshttps://doi.org/10.1007/s00044-011-9767-1openalex-snapshot
Exploring QSAR of antiamoebic agents of isolated natural products by MLR, ANN, and RTO
inferred← citeshttps://doi.org/10.1007/s00044-011-9831-xopenalex-snapshot
Quantitative structure–activity relationship and design of polysubstituted quinoline derivatives as inhibitors of phosphodiesterase 4
inferred← citeshttps://doi.org/10.1007/s00044-015-1475-9openalex-snapshot
Fluorine-containing benzothiazole as a novel trypanocidal agent: design, in silico study, synthesis and activity evaluation
inferred← citeshttps://doi.org/10.1007/s00894-009-0528-8openalex-snapshot
Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives
inferred← citeshttps://doi.org/10.1007/s00894-009-0596-9openalex-snapshot
Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives
inferred← citeshttps://doi.org/10.1007/s10337-016-3093-1openalex-snapshot
QSRR Study of Substituted Phenol Compounds: Proposed Models for Inter-Column Comparison
inferred← citeshttps://doi.org/10.1007/s10822-007-9163-6openalex-snapshot
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
inferred← citeshttps://doi.org/10.1007/s10822-026-00783-9openalex-snapshot
Assessment of quantum chemical predictors for anti-colorectal cancer agents using QSAR modeling
inferred← citeshttps://doi.org/10.1007/s11030-013-9441-2openalex-snapshot
Toward a general predictive QSAR model for gamma-secretase inhibitors
inferred← citeshttps://doi.org/10.1007/s11095-007-9285-5openalex-snapshot
A Cheminformatic Toolkit for Mining Biomedical Knowledge
inferred← citeshttps://doi.org/10.1007/s11426-008-0076-6openalex-snapshot
Progress and perspectives of quantitative structure-activity relationships used for ecological risk assessment of toxic organic compounds
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00160-7openalex-snapshot
The Adaptive In Combo Strategy
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00007-7openalex-snapshot
Validation of QSAR Models
inferred← citeshttps://doi.org/10.1016/b978-0-12-820546-4.00016-7openalex-snapshot
Statistical methods and parameters: Tools to generate and evaluate theoretical in silico models
inferred← citeshttps://doi.org/10.1016/b978-0-443-18638-7.00029-3openalex-snapshot
Quantitative structure-activity relationships (QSARs) in medicinal chemistry
inferred← citeshttps://doi.org/10.1016/j.arabjc.2014.01.021openalex-snapshot
Experimental and theoretical study of bifunctionalized PEO–PPO–PEO triblock copolymers with applications as dehydrating agents for heavy crude oil
inferred← citeshttps://doi.org/10.1016/j.chemolab.2007.07.004openalex-snapshot
Exploring the impact of size of training sets for the development of predictive QSAR models
inferred← citeshttps://doi.org/10.1016/j.drudis.2006.06.013openalex-snapshot
Can we estimate the accuracy of ADME–Tox predictions?
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.02.021openalex-snapshot
Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.07.020openalex-snapshot
Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.09.028openalex-snapshot
Modeling the activity of furin inhibitors using artificial neural network
inferred← citeshttps://doi.org/10.1016/j.fct.2017.03.043openalex-snapshot
Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.06.009openalex-snapshot
Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna
inferred← citeshttps://doi.org/10.1016/j.nanoen.2026.111911openalex-snapshot
Dominance of the carbon–oxygen framework over dopants in hydrogen peroxide electrosynthesis on metal-free carbons
inferred← citeshttps://doi.org/10.1016/j.rechem.2023.100888openalex-snapshot
Quantitative Structure-Activity Relationship (QSAR) Modelling of the Activity of Anti-Colorectal Cancer Agents Featuring Quantum Chemical Predictors and Interaction Terms
inferred← citeshttps://doi.org/10.1016/j.toxrep.2025.102017openalex-snapshot
Risk assessment of industrial chemicals towards salmon species amalgamating QSAR, q-RASAR, and ARKA framework
inferred← citeshttps://doi.org/10.1016/s0065-7743(05)40026-3openalex-snapshot
Computational Prediction of Blood-brain Barrier Permeation
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1016/s1004-9541(08)60232-3openalex-snapshot
Position Group Contribution Method for Estimation of Melting Point of Organic Compounds
inferred← citeshttps://doi.org/10.1016/s1574-1400(06)02008-1openalex-snapshot
Chapter 8 Machine Learning in Computational Chemistry
inferred← citeshttps://doi.org/10.1016/s1574-1400(06)02009-3openalex-snapshot
Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.9b00227openalex-snapshot
An Overview of Machine Learning and Big Data for Drug Toxicity Evaluation
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00110openalex-snapshot
The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00114openalex-snapshot
General Approach to Estimate Error Bars for Quantitative Structure–Activity Relationship Predictions of Molecular Activity
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00499openalex-snapshot
A Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data
inferred← citeshttps://doi.org/10.1021/acsomega.4c06997openalex-snapshot
Data-Driven Approach Considering Imbalance in Data Sets and Experimental Conditions for Exploration of Photocatalysts
inferred← citeshttps://doi.org/10.1021/ci0500381openalex-snapshot
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models
inferred← citeshttps://doi.org/10.1021/ci0504521openalex-snapshot
Designing Novel Polymers with Targeted Properties Using the Signature Molecular Descriptor
inferred← citeshttps://doi.org/10.1021/ci3001748openalex-snapshot
Lattice Enumeration for Inverse Molecular Design Using the Signature Descriptor
inferred← citeshttps://doi.org/10.1021/ci400482eopenalex-snapshot
Using Random Forest To Model the Domain Applicability of Another Random Forest Model
inferred← citeshttps://doi.org/10.1021/ci6002619openalex-snapshot
Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques
inferred← citeshttps://doi.org/10.1021/ci700332kopenalex-snapshot
The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
inferred← citeshttps://doi.org/10.1021/ci8001414openalex-snapshot
Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape
inferred← citeshttps://doi.org/10.1021/ci800253uopenalex-snapshot
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
inferred← citeshttps://doi.org/10.1021/jf904146copenalex-snapshot
Thermodynamic and Structure−Property Study of Liquid−Vapor Equilibrium for Aroma Compounds
inferred← citeshttps://doi.org/10.1038/s41598-021-87035-yopenalex-snapshot
Quantitative structure–activity relationship models for genotoxicity prediction based on combination evaluation strategies for toxicological alternative experiments
inferred← citeshttps://doi.org/10.1039/c4ra14262dopenalex-snapshot
Role of exchange and correlation in the real external prediction of mutagenicity: performance of hybrid and meta-hybrid exchange–correlation functionals
inferred← citeshttps://doi.org/10.1080/08927022.2010.492835openalex-snapshot
Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates
inferred← citeshttps://doi.org/10.1080/08927022.2010.548384openalex-snapshot
Exploring molecular docking and QSAR studies of plasmepsin-II inhibitor di-tertiary amines as potential antimalarial compounds
inferred← citeshttps://doi.org/10.1080/1062936x.2013.765912openalex-snapshot
Exploring novel KDR inhibitors based on pharmaco-informatics methodology
inferred← citeshttps://doi.org/10.1080/10826070701191052openalex-snapshot
Structure‐Retention Correlation in Liquid Chromatography for Pharmaceutical Applications
inferred← citeshttps://doi.org/10.1080/14756360701811379openalex-snapshot
Development of linear and nonlinear predictive QSAR models and their external validation using molecular similarity principle for anti-HIV indolyl aryl sulfones
inferred← citeshttps://doi.org/10.1080/14756360802051297openalex-snapshot
Predictive QSAR modeling of CCR5 antagonist piperidine derivatives using chemometric tools
inferred← citeshttps://doi.org/10.1111/cbdd.12229openalex-snapshot
Exploring the Ligand Recognition Properties of the Human Vasopressin V 1a Receptor Using QSAR and Molecular Modeling Studies
inferred← citeshttps://doi.org/10.1111/cbdd.13005openalex-snapshot
Ligand recognition properties of the vasopressin V2 receptor studied under QSAR and molecular modeling strategies
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00527.xopenalex-snapshot
QSAR Study on the Relaxant Agents from Some Mexican Medicinal Plants and Synthetic Related Organic Compounds
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00530.xopenalex-snapshot
QSAR Study on the Antinociceptive Activity of Some Morphinans
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00626.xopenalex-snapshot
MLR–ANN and RTO Approach to μ‐opioid Receptor‐binding Affinity. Pooling Data from Different Sources
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00717.xopenalex-snapshot
Comparative QSAR Studies of CYP1A2 Inhibitor Flavonoids Using 2D and 3D Descriptors
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00888.xopenalex-snapshot
Molecular Shape Analysis of Antioxidant and Squalene Synthase Inhibitory Activities of Aromatic Tetrahydro‐1,4‐oxazine Derivatives
inferred← citeshttps://doi.org/10.1186/1758-2946-1-11openalex-snapshot
DPRESS: Localizing estimates of predictive uncertainty
inferred← citeshttps://doi.org/10.1201/b19853-4openalex-snapshot
The rm2 Metrics for Validation of QSAR/QSPR Models
inferred← citeshttps://doi.org/10.1360/zb2008-38-6-461openalex-snapshot
面向毒害有机物生态风险评价的(Q)SAR技术: 进展与展望
inferred← citeshttps://doi.org/10.1517/17460441.2.12.1567openalex-snapshot
On some aspects of validation of predictive quantitative structure–activity relationship models
inferred← citeshttps://doi.org/10.2174/1386207322666190419111559openalex-snapshot
Quantitative Structure-activity Relationship Analysis for Predicting Lipophilicity of Aniline Derivatives (Including some Pharmaceutical Compounds)
inferred← citeshttps://doi.org/10.2174/157018011795906758openalex-snapshot
Exploring the Structure Activity Relationships of Imidazole Containing Tetrahydrobenzodiazepines as Farnesyltransferase Inhibitors: A QSAR Study
inferred← citeshttps://doi.org/10.2174/9789815179934123010004openalex-snapshot
Quantitative Structure-activity Relationship (QSAR) in Studying the Biologically Active Molecules
inferred← citeshttps://doi.org/10.3109/14756366.2011.582467openalex-snapshot
Exploring QSARs for inhibitory effect of a set of heterocyclic thrombin inhibitors by multilinear regression refined by artificial neural network and molecular docking simulations
inferred← citeshttps://doi.org/10.3233/ci-2008-0015openalex-snapshot
Improving Usability and Accessibility of Cheminformatics Tools for Chemists through Cyberinfrastructure and Education
inferred← citeshttps://doi.org/10.33435/tcandtc.545369openalex-snapshot
Quantitative Structure-Activity Relationships of 1.2.3 Triazole Derivatives as Aromatase Inhibition Activity
inferred← citeshttps://doi.org/10.3390/ijms17020143openalex-snapshot
Hyaluronidase Inhibitory Activity of Pentacylic Triterpenoids from Prismatomeris tetrandra (Roxb.) K. Schum: Isolation, Synthesis and QSAR Study
inferred← citeshttps://doi.org/10.3390/molecules26216514openalex-snapshot
Evaluating High-Variance Leaves as Uncertainty Measure for Random Forest Regression
inferred← citeshttps://doi.org/10.3917/presa.042.0147openalex-snapshot
Royaume du Maroc
inferred← citeshttps://doi.org/10.4018/978-1-4666-8136-1.ch005openalex-snapshot
Importance of Applicability Domain of QSAR Models
inferred← citeshttps://doi.org/10.4018/978-1-5225-1762-7.ch039openalex-snapshot
Importance of Applicability Domain of QSAR Models
inferred← citeshttps://doi.org/10.70675/562e0758zcff7z49c4za806z3dded388daa0openalex-snapshot
Développement d'une plateforme de prédiction in silico des propriétés ADME-Tox
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