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Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation

https://doi.org/10.1021/ci0501286
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/qsar.19940130403openalex-snapshot
Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution
inferredcites →https://doi.org/10.1021/ci00023a011openalex-snapshot
Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing
inferredcites →https://doi.org/10.1021/ci025516bopenalex-snapshot
QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology
inferredcites →https://doi.org/10.1021/ci049960lopenalex-snapshot
GRID Formalism for the Comparative Molecular Surface Analysis: Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives
inferredcites →https://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
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/jm00050a010openalex-snapshot
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
inferredcites →https://doi.org/10.1021/jm021077wopenalex-snapshot
Mapping Property Distributions of Molecular Surfaces: Algorithm and Evaluation of a Novel 3D Quantitative Structure−Activity Relationship Technique
inferredcites →https://doi.org/10.1021/jm9810607openalex-snapshot
Self-Organizing Molecular Field Analysis: A Tool for Structure−Activity Studies
inferredcites →https://doi.org/10.3390/50700945openalex-snapshot
Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles: Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors
inferredcites →https://doi.org/10.7551/mitpress/1090.001.0001openalex-snapshot
Adaptation in Natural and Artificial Systems

What points at this work

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

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Prospective QSAR-Based Prediction Models with Pharmacophore Studies of Oxadiazole-Substituted $$\alpha$$ α -Isopropoxy Phenylpropanoic Acids with Dual Activators of PPAR $$\alpha$$ α and PPAR $$\gamma$$ γ
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inferred← citeshttps://doi.org/10.1039/c6gc01492eopenalex-snapshot
Alarms about structural alerts
inferred← citeshttps://doi.org/10.1039/d2nj04753eopenalex-snapshot
Quantitative structural assessments of potential meprin β inhibitors by non-linear QSAR approaches and validation by binding mode of interaction analysis
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/10.1080/07391102.2015.1044474openalex-snapshot
The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models
inferred← citeshttps://doi.org/10.1080/07391102.2017.1332688openalex-snapshot
In silicobinding mechanism prediction of benzimidazole based corticotropin releasing factor-1 receptor antagonists by quantitative structure activity relationship, molecular docking and pharmacokinetic parameters calculation
inferred← citeshttps://doi.org/10.1080/07391102.2018.1513379openalex-snapshot
Computational investigation of binding mechanism of substituted pyrazinones targeting corticotropin releasing factor-1 receptor deliberated for anti-depressant drug design
inferred← citeshttps://doi.org/10.1080/07391102.2021.1981452openalex-snapshot
Deciphering the competitive inhibition of dihydropteroate synthase by 8 marcaptoguanine analogs: enhanced potency in phenylsulfonyl fragments
inferred← citeshttps://doi.org/10.1080/07391102.2023.2204502openalex-snapshot
Reconnoitering imidazopyridazines as anticancer agents based on virtual modelling approach: quantitative structure activity relationship, molecular docking and molecular dynamics
inferred← citeshttps://doi.org/10.1080/08927020903033141openalex-snapshot
Comparative QSAR studies of nitrofuranyl amide derivatives using theoretical structural properties
inferred← citeshttps://doi.org/10.1080/08927022.2010.536542openalex-snapshot
In silicodesign of potent EGFR kinase inhibitors using combinatorial libraries
inferred← citeshttps://doi.org/10.1080/08927022.2010.547050openalex-snapshot
QSAR studies on imidazopyridazine derivatives as PfPK7 inhibitors
inferred← citeshttps://doi.org/10.1080/08927022.2011.616891openalex-snapshot
Identification of DNA adduct formation of small molecules by molecular descriptors and machine learning methods
inferred← citeshttps://doi.org/10.1080/10610278.2011.581281openalex-snapshot
Review of the quantitative structure–activity relationship modelling methods on estimation of formation constants of macrocyclic compounds with different guest molecules
inferred← citeshttps://doi.org/10.1080/10629360902724085openalex-snapshot
Prediction of chemical carcinogenicity by machine learning approaches
inferred← citeshttps://doi.org/10.1080/1062936x.2014.919959openalex-snapshot
Structure–activity relationship study of trifluoromethylketone inhibitors of insect juvenile hormone esterase: Comparison of several classification methods
inferred← citeshttps://doi.org/10.1080/1062936x.2016.1197310openalex-snapshot
Investigation of the influence of protein corona composition on gold nanoparticle bioactivity using machine learning approaches
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1302991openalex-snapshot
Insight into the structural requirements of pyrimidine-based phosphodiesterase 10A (PDE10A) inhibitors by multiple validated 3D QSAR approaches
inferred← citeshttps://doi.org/10.1080/1062936x.2021.1971761openalex-snapshot
A modified binary particle swarm optimization with a machine learning algorithm and molecular docking for QSAR modelling of cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1080/14756360802519327openalex-snapshot
QSAR of aminopyrido[2,3-d]pyrimidin-7-yl derivatives: Anticancer drug design by computed descriptors
inferred← citeshttps://doi.org/10.1080/17460441.2021.1866535openalex-snapshot
Recent advances in quantitative structure–activity relationship models of antimalarial drugs
inferred← citeshttps://doi.org/10.1088/2632-2153/acefa7openalex-snapshot
Molecular machine learning with conformer ensembles
inferred← citeshttps://doi.org/10.1093/bib/bbab017openalex-snapshot
PySmash: Python package and individual executable program for representative substructure generation and application
inferred← citeshttps://doi.org/10.1109/cibcb.2011.5948478openalex-snapshot
Comparative analysis of machine learning techniques for the prediction of logP
inferred← citeshttps://doi.org/10.1109/cibcb.2012.6217248openalex-snapshot
Bcl∷ChemInfo - Qualitative analysis of machine learning models for activation of HSD involved in Alzheimer's Disease
inferred← citeshttps://doi.org/10.1109/icaiss61471.2025.11042014openalex-snapshot
A Novel Meta-Analysis based Predicting Toxicity in Meditation Practices using Optimize Deep Learning
inferred← citeshttps://doi.org/10.1109/icmlc63072.2024.10935232openalex-snapshot
Learning of Molecular Graphs in Toxicity Prediction
inferred← citeshttps://doi.org/10.1109/itoec.2018.8740393openalex-snapshot
A Cervical Intraepithelial Neoplasia Classification Method Using Feature Extraction and Back Propagation Neural Network
inferred← citeshttps://doi.org/10.1111/cbdd.13428openalex-snapshot
Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure–toxicity relationship
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01200.xopenalex-snapshot
Pharmacophore Optimization and Design of Competitive Inhibitors of Thymidine Monophosphate Kinase Through Molecular Modeling Studies
inferred← citeshttps://doi.org/10.1111/jfd.14120openalex-snapshot
A Review of In Silico Approaches for Discovering Natural Viral Protein Inhibitors in Aquaculture Disease Control
inferred← citeshttps://doi.org/10.1142/s0219633619500184openalex-snapshot
Study of CXCR4 chemokine receptor inhibitors using QSPR and molecular docking methodologies
inferred← citeshttps://doi.org/10.1155/2013/427181openalex-snapshot
Molecular Modeling Studies of Substituted 2,4,5‐Trisubstituted Triazolinones Aryl and Nonaryl Derivatives as Angiotensin II AT1Receptor Antagonists
inferred← citeshttps://doi.org/10.1155/2013/849782openalex-snapshot
Tyrosinase Inhibitory Activity, 3D QSAR, and Molecular Docking Study of 2,5‐Disubstituted‐1,3,4‐Oxadiazoles
inferred← citeshttps://doi.org/10.1155/2014/739646openalex-snapshot
Molecular Modeling Studies of Thiophenyl C-Aryl Glucoside SGLT2 Inhibitors as Potential Antidiabetic Agents
inferred← citeshttps://doi.org/10.1186/s12900-016-0063-7openalex-snapshot
3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum
inferred← citeshttps://doi.org/10.1186/s13321-026-01157-xopenalex-snapshot
A comprehensive evaluation of advanced methods for identifying structural alerts using extensive toxicity data
inferred← citeshttps://doi.org/10.13040/ijpsr.0975-8232.9(12).5363-72openalex-snapshot
inferred← citeshttps://doi.org/10.18201/ijisae.2018637934openalex-snapshot
Predicting the Severity of Motor Vehicle Accident Injuries in Adana-Turkey Using Machine Learning Methods and Detailed Meteorological Data
inferred← citeshttps://doi.org/10.18520/cs/v114/i10/2063-2071openalex-snapshot
Quantitative Structure–Activity Relationship and Combinatorial Design of 1,3,4-Oxadiazole-Based Thymidine Phosphorylase Inhibitors as Potential Anti-Cancer Agents
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1670133/v1openalex-snapshot
Investigation of Structure Activity Relationship: In silico Studies of [1,2,4]triazolo[4,3-a]pyridine ureas as P38 Kinase Inhibitors
inferred← citeshttps://doi.org/10.21203/rs.3.rs-7960180/v1openalex-snapshot
Integrated 2D- and 3D-QSAR Modeling Reveals Structural Determinants Governing the Bioactivity of Triazine Derivatives Against COPD
inferred← citeshttps://doi.org/10.2174/092986709789352303openalex-snapshot
QSAR Modeling for Quinoxaline Derivatives using Genetic Algorithm and Simulated Annealing Based Feature Selection
inferred← citeshttps://doi.org/10.2174/156802610790232260openalex-snapshot
3D-QSAR in Drug Design - A Review
inferred← citeshttps://doi.org/10.2174/1568026622666220701091339openalex-snapshot
Machine Learning and Artificial Intelligence: A Paradigm Shift in Big Data-Driven Drug Design and Discovery
inferred← citeshttps://doi.org/10.2174/1573409914666181003153249openalex-snapshot
3D-QSAR and Molecular Docking Studies on Oxadiazole Substituted Benzimidazole Derivatives: Validation of Experimental Inhibitory Potencies Towards COX-2
inferred← citeshttps://doi.org/10.2174/1871520622666220820090353openalex-snapshot
Computational Modelling Strategies for Exploring Triazolopyridazine PIM1 Kinase Inhibitors as Anticancer Agents
inferred← citeshttps://doi.org/10.2174/1871523017666181022144053openalex-snapshot
Design and Development of Novel 2-(Morpholinyl)-N-substituted Phenylquinazolin-4-amines as Selective COX-II Inhibitor
inferred← citeshttps://doi.org/10.2174/2212796813666190207144407openalex-snapshot
Investigating Structural Requirements of Some Pyrimidine-linked Benzimidazole Derivatives as Anticancer Agents Against MCF-7 Cancerous Cell Line Through the use of 2D and 3D QSARs
inferred← citeshttps://doi.org/10.22037/ijpr.2010.806openalex-snapshot
3D QSAR Studies of 1, 3,4-oxadiazole Derivatives as Antimycobacterial Agents
inferred← citeshttps://doi.org/10.22159/ajpcr.2023.v16i8.47665openalex-snapshot
DESIGN OF POTENT ANTICANCER MOLECULES COMPRISING PYRAZOLYL-THIAZOLINONE ANALOGS USING MOLECULAR MODELLING STUDIES FOR PHARMACOPHORE OPTIMIZATION
inferred← citeshttps://doi.org/10.24092/crps.2020.100202openalex-snapshot
2D AND 3D QSAR ANALYSIS OF IMIDAZOLE DERIVATIVES AS HEME OXYGENASE INHIBITOR
inferred← citeshttps://doi.org/10.3109/14756366.2010.506437openalex-snapshot
Use of Quantitative Structure–Activity Relationship (QSAR) and ADMET prediction studies as screening methods for design of benzyl urea derivatives for anti-cancer activity
inferred← citeshttps://doi.org/10.3389/fenvs.2015.00080openalex-snapshot
DeepTox: Toxicity Prediction using Deep Learning
inferred← citeshttps://doi.org/10.3390/ijms241411488openalex-snapshot
Recent Advances in Machine-Learning-Based Chemoinformatics: A Comprehensive Review
inferred← citeshttps://doi.org/10.3390/ph15111383openalex-snapshot
Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective
inferred← citeshttps://doi.org/10.3390/su151712764openalex-snapshot
Exploration of Biodegradable Substances Using Machine Learning Techniques
inferred← citeshttps://doi.org/10.36468/pharmaceutical-sciences.606openalex-snapshot
QSAR, Pharmacophore Mapping and Molecular Docking of 2,4-Diaminoquinazoline as Antitubercular Scaffold: A Computational Hybrid Approach
inferred← citeshttps://doi.org/10.3797/scipharm.1112-09openalex-snapshot
Pharmacophore Identification and QSAR Studies on Substituted Benzoxazinone as Anti-Platelet Agents: kNN-MFA Approach
inferred← citeshttps://doi.org/10.3797/scipharm.1310-05openalex-snapshot
QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors
inferred← citeshttps://doi.org/10.4155/fmc-2021-0063openalex-snapshot
Development of a Deep Learning-Based Quantitative Structure–Activity Relationship Model to Identify Potential Inhibitors Against the 3C-like Protease of SARS-CoV-2
inferred← citeshttps://doi.org/10.4155/fmc.11.11openalex-snapshot
Informatics, Machine Learning and Computational Medicinal Chemistry
inferred← citeshttps://doi.org/10.4172/jtco.1000124openalex-snapshot
3D QSAR Analysis on Isatin Derivatives as Carboxyl Esterase Inhibitors Using K-Nearest Neighbor Molecular Field Analysis
inferred← citeshttps://doi.org/10.5012/jkcs.2013.57.6.744openalex-snapshot
Designing Hypothesis of 2-Substituted-N-[4-(1-methyl-4,5-diphenyl-1H-imidazole-2-yl)phenyl] Acetamide Analogs as Anticancer Agents: QSAR Approach
inferred← citeshttps://doi.org/10.53879/id.54.06.10947openalex-snapshot
DEVELOPMENT OF A ROBUST QSAR MODEL OF ANGIOTENSIN RECEPTOR REVEALS A K NEAREST NEIGHBOR APPLICABLE TO DIVERSE SCAFFOLDS
inferred← citeshttps://doi.org/10.53879/id.54.07.10951openalex-snapshot
PREDICTIVE QSAR MODELING OF PYRIDAZINYL DERIVATIVES USING K-NEAREST NEIGHBOR AND PHARMACOPHORE APPROACH
inferred← citeshttps://doi.org/10.53879/id.55.01.10961openalex-snapshot
PREDICTING POTENT ANTIHYPERTENSIVE COMPOUNDS OF PYRIDINE DERIVATIVES BY MOLECULAR MODELING APPROACH
inferred← citeshttps://doi.org/10.53879/id.55.05.10981openalex-snapshot
DEVELOPMENT OF A CREDIBLE QSAR AND K NEAREST NEIGHBOR MODELS FOR IMIDAZOLYL DERIVATIVES
inferred← citeshttps://doi.org/10.53879/id.56.01.11088openalex-snapshot
INSIGHT INTO THE STRUCTURAL REQUIREMENTS OF SULFONYL DERIVATIVES BASED ON TWO AND THREE-DIMENSIONAL DESCRIPTORS: QSAR STUDIES
inferred← citeshttps://doi.org/10.53879/id.56.12.11234openalex-snapshot
THREE-DIMENSIONAL QSAR MODELING BENZIMIDAZOLE ANALOGUES USING THE K-NEAREST NEIGHBOR METHOD
inferred← citeshttps://doi.org/10.54085/ap.2023.12.2.52openalex-snapshot
Quantitative structure activity relationship studies of some quinoline derivatives of angiotensin II receptor inhibitors
inferred← citeshttps://doi.org/10.54085/ap.2023.12.2.62openalex-snapshot
Pharmacophore and k nearest neighbor studies on pyridazinylmethyl glucoside congeners derivative as potential antidiabetic agents
inferred← citeshttps://doi.org/10.54085/jpps.2023.3.3.5openalex-snapshot
Exploring the molecular structural requirements of 3, 4, 5-trisubstituted triazoles and imidazotriazole analogues as angiotensin II receptor using molecular modeling approach
inferred← citeshttps://doi.org/10.5530/ijper.51.3.72openalex-snapshot
SWFB and GA Strategies for Variable Selection in QSAR Studies for the Validation of Thiazolidine- 2,4-Dione Derivatives as Promising Antitumor Candidates
inferred← citeshttps://doi.org/10.5530/ijper.51.4.98openalex-snapshot
Ligand Based in-silico Study on Pyridopyrimidinedione Derivatives as Dipeptidyl Peptidase-IV Inhibitors
inferred← citeshttps://doi.org/10.6026/97320630008381openalex-snapshot
3D-QSAR studies on fluroquinolones derivatives as inhibitors for tuberculosis
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