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Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/qsar.19960150504openalex-snapshot
Comparative Molecular Field Analysis of HIV‐1 Reverse Transcriptase Inhibitors in the Class of 1[(2‐Hydroxyethoxy)‐methyl]‐6‐(phenylthio)thymine
inferredcites →https://doi.org/10.1007/978-3-0348-7997-2_1openalex-snapshot
Modern methods of drug discovery: An introduction
inferredcites →https://doi.org/10.1007/bf00134180openalex-snapshot
A 3D QSAR CoMFA study of non-peptide angiotensin II receptor antagonists
inferredcites →https://doi.org/10.1007/bf00141577openalex-snapshot
A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
inferredcites →https://doi.org/10.1007/s008940050085openalex-snapshot
All-Orientation Search and All-Placement Search in Comparative Molecular Field Analysis
inferredcites →https://doi.org/10.1007/s10822-008-9253-0openalex-snapshot
Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens
inferredcites →https://doi.org/10.1016/j.bmc.2004.11.004openalex-snapshot
Classical and three-dimensional QSAR for the inhibition of [3H]ponasterone A binding by diacylhydrazine-type ecdysone agonists to insect Sf-9 cells
inferredcites →https://doi.org/10.1016/j.bmc.2004.11.026openalex-snapshot
Molecular docking and 3D-QSAR studies of Yersinia protein tyrosine phosphatase YopH inhibitors
inferredcites →https://doi.org/10.1016/j.bmc.2005.08.052openalex-snapshot
Molecular modeling and 3D-QSAR studies of indolomorphinan derivatives as kappa opioid antagonists
inferredcites →https://doi.org/10.1016/j.bmc.2005.09.018openalex-snapshot
3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents
inferredcites →https://doi.org/10.1016/j.bmcl.2004.07.084openalex-snapshot
Synthesis and antienteroviral activity of a series of novel, oxime ether-containing pyridyl imidazolidinones
inferredcites →https://doi.org/10.1016/j.ejmech.2005.10.018openalex-snapshot
3D QSAR for GSK-3β inhibition by indirubin analogues
inferredcites →https://doi.org/10.1016/j.jmgm.2008.10.003openalex-snapshot
A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method
inferredcites →https://doi.org/10.1016/s1359-6446(97)01079-9openalex-snapshot
QSAR and 3D QSAR in drug design Part 1: methodology
inferredcites →https://doi.org/10.1021/bi00186a006openalex-snapshot
Structural Determinants of High-Affinity Binding of Ryanoids to the Vertebrate Skeletal Muscle Ryanodine Receptor: A Comparative Molecular Field Analysis
inferredcites →https://doi.org/10.1021/ci034004+openalex-snapshot
A 3D QSAR Study on a Set of Dopamine D 4 Receptor Antagonists
inferredcites →https://doi.org/10.1021/ci0342268openalex-snapshot
Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment
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Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity Relationships
inferredcites →https://doi.org/10.1021/ci0501645openalex-snapshot
Variable Selection and Interpretation in Structure−Affinity Correlation Modeling of Estrogen Receptor Binders
inferredcites →https://doi.org/10.1021/ci060056yopenalex-snapshot
A Structure-Based 3D-QSAR Study of Anthrapyrazole Analogues of the Anticancer Agents Losoxantrone and Piroxantrone
inferredcites →https://doi.org/10.1021/ci600214bopenalex-snapshot
Systematic Statistical Comparison of Comparative Molecular Similarity Indices Analysis Molecular Fields for Computer-Aided Lead Optimization
inferredcites →https://doi.org/10.1021/ci800303kopenalex-snapshot
Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set
inferredcites →https://doi.org/10.1021/ci800315dopenalex-snapshot
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
inferredcites →https://doi.org/10.1021/ci800390mopenalex-snapshot
Partial Charge Calculation Method Affects CoMFA QSAR Prediction Accuracy
inferredcites →https://doi.org/10.1021/ci960487oopenalex-snapshot
QSAR Based on Multiple Linear Regression and PLS Methods for the Anti-HIV Activity of a Large Group of HEPT Derivatives
inferredcites →https://doi.org/10.1021/ci9704221openalex-snapshot
A Different Method for Steric Field Evaluation in CoMFA Improves Model Robustness
inferredcites →https://doi.org/10.1021/ja00066a004openalex-snapshot
3D-QSAR of angiotensin-converting enzyme and thermolysin inhibitors: a comparison of CoMFA models based on deduced and experimentally determined active site geometries
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00065a004openalex-snapshot
Synthetic and computer-assisted analysis of the structural requirements for selective, high-affinity ligand binding to diazepam-insensitive benzodiazepine receptors
inferredcites →https://doi.org/10.1021/jm010536aopenalex-snapshot
Design, Synthesis, and Structure−Activity Relationship of Pyridyl Imidazolidinones: A Novel Class of Potent and Selective Human Enterovirus 71 Inhibitors
inferredcites →https://doi.org/10.1021/jm020194oopenalex-snapshot
Topomer CoMFA: A Design Methodology for Rapid Lead Optimization
inferredcites →https://doi.org/10.1021/jm020808popenalex-snapshot
DrugScore Meets CoMFA: Adaptation of Fields for Molecular Comparison (AFMoC) or How to Tailor Knowledge-Based Pair-Potentials to a Particular Protein
inferredcites →https://doi.org/10.1021/jm020982dopenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship Studies on Selected MT1and MT2Melatonin Receptor Ligands: Requirements for Subtype Selectivity and Intrinsic Activity Modulation
inferredcites →https://doi.org/10.1021/jm049544sopenalex-snapshot
CoMFA Study of Piperidine Analogues of Cocaine at the Dopamine Transporter: Exploring the Binding Mode of the 3α-Substituent of the Piperidine Ring Using Pharmacophore-Based Flexible Alignment
inferredcites →https://doi.org/10.1021/jm0497141openalex-snapshot
A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm0505157openalex-snapshot
3D-QSAR Studies on Cannabinoid CB1 Receptor Agonists: G-Protein Activation as Biological Data
inferredcites →https://doi.org/10.1021/jm0511886openalex-snapshot
Modeling the Ligand−Receptor Interaction for a Series of Inhibitors of the Capsid Protein of Enterovirus 71 Using Several Three-Dimensional Quantitative Structure−Activity Relationship Techniques
inferredcites →https://doi.org/10.1021/jm058047oopenalex-snapshot
Effects of Variable Docking Conditions and Scoring Functions on Corresponding Protein-Aligned Comparative Molecular Field Analysis Models Constructed from Diverse Human Protein Tyrosine Phosphatase 1B Inhibitors
inferredcites →https://doi.org/10.1021/jm0582625openalex-snapshot
Inhibition ofTrypanosomacruziHexokinase by Bisphosphonates
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm981062ropenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa
inferredcites →https://doi.org/10.1021/pr0502267openalex-snapshot
Prediction of Binding Affinities between the Human Amphiphysin-1 SH3 Domain and Its Peptide Ligands Using Homology Modeling, Molecular Dynamics and Molecular Field Analysis
inferredcites →https://doi.org/10.1021/tx050090ropenalex-snapshot
Mechanistic Insight into Acetylcholinesterase Inhibition and Acute Toxicity of Organophosphorus Compounds: A Molecular Modeling Study
inferredcites →https://doi.org/10.1023/a:1017010811581openalex-snapshot
A critical review of recent CoMFA applications
inferredcites →https://doi.org/10.1023/a:1017050508855openalex-snapshot
The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods
inferredcites →https://doi.org/10.1023/b:jcam.0000021831.47952.a7openalex-snapshot
A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods
inferredcites →https://doi.org/10.1093/toxsci/54.1.138openalex-snapshot
The Estrogen Receptor Relative Binding Affinities of 188 Natural and Xenochemicals: Structural Diversity of Ligands
inferredcites →https://doi.org/10.1124/mol.106.026856openalex-snapshot
A Three-Dimensional Quantitative Structure-Activity Relationship Study of the Inhibition of the ATPase Activity and the Strand Passing Catalytic Activity of Topoisomerase IIα by Substituted Purine Analogs
inferredcites →https://doi.org/10.1371/journal.pbio.0020014openalex-snapshot
Protein Interaction Networks by Proteome Peptide Scanning
inferredcites →https://doi.org/10.2174/138161206779010431openalex-snapshot
Development of Quantitative Structure-Activity Relationships and Its Application in Rational Drug Design
inferredcites →https://doi.org/10.2174/1568026023392887openalex-snapshot
Current State and Perspectives of 3D-QSAR
inferredcites →https://doi.org/10.2174/157018006775789748openalex-snapshot
CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species
inferredcites →https://doi.org/10.5012/bkcs.2004.25.10.1525openalex-snapshot
Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Index Analysis (CoMSIA) Study of Mutagen X
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A Free–Wilson‐like Approach to Analyze QSAR Models Based on Graph Decomposition Kernels
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Assessment of Machine Learning Reliability Methods for Quantifying the Applicability Domain of QSAR Regression Models
inferred← citeshttps://doi.org/10.1021/ci5001168openalex-snapshot
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inferred← citeshttps://doi.org/10.1517/17460441.2010.517832openalex-snapshot
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Trade-Off Between Accuracy and Interpretability for PredictiveIn SilicoModeling
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