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Descriptor Selection Methods in Quantitative Structure–Activity Relationship Studies: A Review Study
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Evolutionary variable selection in regression and PLS analyses
inferredcites →https://doi.org/10.1002/qsar.200390007openalex-snapshot
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
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Comparison of Forward Selection, Backward Elimination, and Generalized Simulated Annealing for Variable Selection
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Bayesian Regularization of Neural Networks
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Comparative quantitative structure–activity relationship study of some 1-aminocyclopentyl-3-carboxyamides as CCR2 inhibitors using stepwise MLR, FA-MLR, and GA-PLS
inferredcites →https://doi.org/10.1007/s00044-012-0138-3openalex-snapshot
Statistically validated QSAR study of some antagonists of the human CCR5 receptor using least square support vector machine based on the genetic algorithm and factor analysis
inferredcites →https://doi.org/10.1016/j.aca.2009.05.005openalex-snapshot
An efficient variable selection method based on the use of external memory in ant colony optimization. Application to QSAR/QSPR studies
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QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
inferredcites →https://doi.org/10.1016/j.bmc.2008.06.004openalex-snapshot
QSAR prediction of inhibition of aldose reductase for flavonoids
inferredcites →https://doi.org/10.1016/j.bmcl.2006.11.022openalex-snapshot
Quantitative structure–activity relationship (QSAR) of tacrine derivatives against acetylcholinesterase (AChE) activity using variable selections
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Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
inferredcites →https://doi.org/10.1016/j.chemolab.2007.08.006openalex-snapshot
Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR
inferredcites →https://doi.org/10.1016/j.chemolab.2008.02.005openalex-snapshot
Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories
inferredcites →https://doi.org/10.1016/j.chemolab.2009.05.005openalex-snapshot
Ant colony optimization as a feature selection method in the QSAR modeling of anti-HIV-1 activities of 3-(3,5-dimethylbenzyl)uracil derivatives using MLR, PLS and SVM regressions
inferredcites →https://doi.org/10.1016/j.cplett.2005.07.016openalex-snapshot
A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules
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QSAR analysis of tyrosine kinase inhibitor using modified ant colony optimization and multiple linear regression
inferredcites →https://doi.org/10.1016/j.ejps.2004.03.002openalex-snapshot
Modified particle swarm optimization algorithm for variable selection in MLR and PLS modeling: QSAR studies of antagonism of angiotensin II antagonists
inferredcites →https://doi.org/10.1016/j.epsr.2003.12.012openalex-snapshot
Application of fuzzy neural networks and artificial intelligence for load forecasting
inferredcites →https://doi.org/10.1016/j.eswa.2011.11.106openalex-snapshot
Application of an expert system based on Genetic Algorithm–Adaptive Neuro-Fuzzy Inference System (GA–ANFIS) in QSAR of cathepsin K inhibitors
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Modelling blood–brain barrier partitioning using Bayesian neural nets
inferredcites →https://doi.org/10.1016/j.jpba.2004.02.026openalex-snapshot
QSAR analysis of cyclooxygenase inhibitor using particle swarm optimization and multiple linear regression
inferredcites →https://doi.org/10.1016/j.scitotenv.2009.09.041openalex-snapshot
QSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives
inferredcites →https://doi.org/10.1016/j.talanta.2005.04.071openalex-snapshot
Improving QSAR models for the biological activity of HIV Reverse Transcriptase inhibitors: Aspects of outlier detection and uninformative variable elimination
inferredcites →https://doi.org/10.1016/s0003-2670(01)01182-5openalex-snapshot
Aspects of the successive projections algorithm for variable selection in multivariate calibration applied to plasma emission spectrometry
inferredcites →https://doi.org/10.1016/s0003-2670(01)01271-5openalex-snapshot
Comparison of different methods for variable selection
inferredcites →https://doi.org/10.1016/s0004-3702(97)00043-xopenalex-snapshot
Wrappers for feature subset selection
inferredcites →https://doi.org/10.1016/s0169-7439(01)00119-8openalex-snapshot
The successive projections algorithm for variable selection in spectroscopic multicomponent analysis
inferredcites →https://doi.org/10.1016/s0169-7439(98)00092-6openalex-snapshot
A QSAR study of the antiallergic activities of substituted benzamides and their structures
inferredcites →https://doi.org/10.1016/s0925-2312(99)00146-0openalex-snapshot
Variable selection using neural-network models
inferredcites →https://doi.org/10.1016/s0960-894x(01)81246-4openalex-snapshot
The use of neural networks for variable selection in QSAR
inferredcites →https://doi.org/10.1021/ci00020a020openalex-snapshot
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
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/ci000336sopenalex-snapshot
A Novel Method for Building Regression Tree Models for QSAR Based on Artificial Ant Colony Systems
inferredcites →https://doi.org/10.1021/ci000450aopenalex-snapshot
Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks
inferredcites →https://doi.org/10.1021/ci010291aopenalex-snapshot
Toward an Optimal Procedure for Variable Selection and QSAR Model Building
inferredcites →https://doi.org/10.1021/ci020377jopenalex-snapshot
VSMP: A Novel Variable Selection and Modeling Method Based on the Prediction
inferredcites →https://doi.org/10.1021/ci025661popenalex-snapshot
Genetic Algorithm Applied to the Selection of Factors in Principal Component-Artificial Neural Networks: Application to QSAR Study of Calcium Channel Antagonist Activity of 1,4-Dihydropyridines (Nifedipine Analogous)
inferredcites →https://doi.org/10.1021/ci0342324openalex-snapshot
Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm
inferredcites →https://doi.org/10.1021/ci034292+openalex-snapshot
Optimized Partition of Minimum Spanning Tree for Piecewise Modeling by Particle Swarm Algorithm. QSAR Studies of Antagonism of Angiotensin II Antagonists
inferredcites →https://doi.org/10.1021/ci049610zopenalex-snapshot
Modified Ant Colony Optimization Algorithm for Variable Selection in QSAR Modeling: QSAR Studies of Cyclooxygenase Inhibitors
inferredcites →https://doi.org/10.1021/ci049849fopenalex-snapshot
Development of Linear, Ensemble, and Nonlinear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors
inferredcites →https://doi.org/10.1021/ci049850eopenalex-snapshot
Ensemble Methods for Classification in Cheminformatics
inferredcites →https://doi.org/10.1021/ci049875dopenalex-snapshot
A Comparative Study on Feature Selection Methods for Drug Discovery
inferredcites →https://doi.org/10.1021/ci049890iopenalex-snapshot
Optimized Block-wise Variable Combination by Particle Swarm Optimization for Partial Least Squares Modeling in Quantitative Structure−Activity Relationship Studies
inferredcites →https://doi.org/10.1021/ci600563wopenalex-snapshot
Ensemble Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models
inferredcites →https://doi.org/10.1021/ci9700337openalex-snapshot
Stochastic Algorithms for Maximizing Molecular Diversity
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/ci990071lopenalex-snapshot
Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model
inferredcites →https://doi.org/10.1021/cr9400976openalex-snapshot
Comparative QSAR: Toward a Deeper Understanding of Chemicobiological Interactions
inferredcites →https://doi.org/10.1021/ie049667aopenalex-snapshot
Feature Selection Methods for Multiphase Reactors Data Classification
inferredcites →https://doi.org/10.1021/jm0005151openalex-snapshot
Quantitative Structure-Antitumor Activity Relationships of Camptothecin Analogues: Cluster Analysis and Genetic Algorithm-Based Studies
inferredcites →https://doi.org/10.1021/jm990472sopenalex-snapshot
2D QSAR Modeling and Preliminary Database Searching for Dopamine Transporter Inhibitors Using Genetic Algorithm Variable Selection of Molconn Z Descriptors
inferredcites →https://doi.org/10.1023/a:1012487302797openalex-snapshot
Gene Selection for Cancer Classification using Support Vector Machines
inferredcites →https://doi.org/10.1023/a:1025338411016openalex-snapshot
Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression
inferredcites →https://doi.org/10.1080/00401706.1974.10489231openalex-snapshot
Regressions by Leaps and Bounds
inferredcites →https://doi.org/10.1080/00401706.1987.10488260openalex-snapshot
Plots, Transformations, and Regression
inferredcites →https://doi.org/10.1080/10629360290014296openalex-snapshot
Variable selection for QSAR by artificial ant colony systems
inferredcites →https://doi.org/10.1111/j.1747-0285.2010.01053.xopenalex-snapshot
QSAR Analysis for Some Diaryl‐substituted Pyrazoles as CCR2 Inhibitors by GA‐Stepwise MLR
inferredcites →https://doi.org/10.1126/science.220.4598.671openalex-snapshot
Optimization by Simulated Annealing
inferredcites →https://doi.org/10.2174/092986709789352303openalex-snapshot
QSAR Modeling for Quinoxaline Derivatives using Genetic Algorithm and Simulated Annealing Based Feature Selection
inferredcites →https://doi.org/10.3109/14756366.2011.618991openalex-snapshot
Computational evaluation of some indenopyrazole derivatives as anticancer compounds; application of QSAR and docking methodologies
inferredcites →https://doi.org/10.7551/mitpress/1290.001.0001openalex-snapshot
Ant Colony Optimization
inferredcites →https://doi.org/10.7551/mitpress/5236.001.0001openalex-snapshot
Parallel Distributed Processing
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inferred← citeshttps://doi.org/10.1016/j.fuel.2025.134674openalex-snapshot
Towards the prediction of infinite dilution activity coefficient (IDAC) of methanol in ionic liquids (ILs) using QSPR-based COSMO descriptors: Considering temperature effect using machine learning
inferred← citeshttps://doi.org/10.1016/j.fuel.2025.136001openalex-snapshot
Theoretical studies of ionic liquids effect on the distribution ratio, selectivity and partition coefficient of sulfur containing compounds using machine learning: A QSPR study
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.09.433openalex-snapshot
Prediction of solubility of hydrogen (H2) in hydrocarbons using QSPR method: MLR data-driven as a simple Machine Learning (ML) algorithm
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2017.03.009openalex-snapshot
Quantitative prediction of ionization effect on human skin permeability
inferred← citeshttps://doi.org/10.1016/j.insi.2025.100044openalex-snapshot
Ligand-based virtual screening and QSAR modelling for the discovery of potent SmHDAC8 inhibitors
inferred← citeshttps://doi.org/10.1016/j.jctube.2020.100203openalex-snapshot
Quantitative structure–activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents
inferred← citeshttps://doi.org/10.1016/j.jece.2025.119996openalex-snapshot
Oxidizing radical-induced transformation of halogenated bisphenol compounds in water: Kinetics and mechanisms
inferred← citeshttps://doi.org/10.1016/j.jechem.2023.03.030openalex-snapshot
Predicting power conversion efficiency of binary organic solar cells based on Y6 acceptor by machine learning
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2015.06.054openalex-snapshot
Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2023.131616openalex-snapshot
Machine learning-based approach for efficient prediction of toxicity of chemical gases using feature selection
inferred← citeshttps://doi.org/10.1016/j.jpba.2020.113309openalex-snapshot
Development of a method of analysis for profiling of the impurities in phenoxymethylpenicillin potassium based on the analytical quality by design concept combined with the degradation mechanism of penicillins
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2014.12.020openalex-snapshot
QSAR analysis for nano-sized layered manganese–calcium oxide in water oxidation: An application of chemometric methods in artificial photosynthesis
inferred← citeshttps://doi.org/10.1016/j.jtice.2024.105773openalex-snapshot
Prediction of Nernst coefficient of S-containing compounds between fuel and ionic liquid phases in the extractive desulfurization using linear and supported vector machine (SVM) methods: QSPR-based machine learning
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.110976openalex-snapshot
Toward molecular modeling of thiophene distribution between the ionic liquid and hydrocarbon phases: Effect of hydrocarbon structure
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113551openalex-snapshot
Effect of the cation structure on the thiophene distribution between the ionic liquid with NTf2 anion and the hydrocarbon rich phases: A QSPR study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139655openalex-snapshot
Expanding the potential of pyridine scaffold for targeted therapy of cancer: Biological activity, molecular insights, and structure-activity relationship
inferred← citeshttps://doi.org/10.1016/j.partic.2014.12.001openalex-snapshot
(Q)SAR modelling of nanomaterial toxicity: A critical review
inferred← citeshttps://doi.org/10.1016/j.physe.2017.06.016openalex-snapshot
2D-QSAR study of fullerene nanostructure derivatives as potent HIV-1 protease inhibitors
inferred← citeshttps://doi.org/10.1016/j.ram.2024.02.003openalex-snapshot
Health-promoting peptides in fermented beverages
inferred← citeshttps://doi.org/10.1016/j.saa.2025.127337openalex-snapshot
A hybrid framework integrating serum biochemical markers and FTIR spectroscopy with machine learning for early cancer screening
inferred← citeshttps://doi.org/10.1016/j.sca.2026.100229openalex-snapshot
A topological analytics framework for preserving decision structure in supply chain inventory classification
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2022.159448openalex-snapshot
Multiple machine learning algorithms assisted QSPR models for aqueous solubility: Comprehensive assessment with CRITIC-TOPSIS
inferred← citeshttps://doi.org/10.1016/j.tifs.2021.05.031openalex-snapshot
Application of quantitative structure-activity relationship to food-derived peptides: Methods, situations, challenges and prospects
inferred← citeshttps://doi.org/10.1016/j.tiv.2018.05.016openalex-snapshot
Monte Carlo based modelling approach for designing and predicting cytotoxicity of 2-phenylindole derivatives against breast cancer cell line MCF7
inferred← citeshttps://doi.org/10.1016/j.xcrp.2024.102316openalex-snapshot
Machine-learning-assisted exploration of new non-fullerene acceptors for high-efficiency organic solar cells
inferred← citeshttps://doi.org/10.1021/acs.analchem.9b03166openalex-snapshot
Sparse Projection Pursuit Analysis: An Alternative for Exploring Multivariate Chemical Data
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5c00475openalex-snapshot
Toxicological Evaluation of Ionic Liquids: QSAR Approach for Acetylcholinesterase Enzyme Inhibition
inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00070openalex-snapshot
Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation
inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00223openalex-snapshot
Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.6b03251openalex-snapshot
Multiobjective Feature Selection Approach to Quantitative Structure Property Relationship Models for Predicting the Octane Number of Compounds Found in Gasoline
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.9b02416openalex-snapshot
How Anion Structures Can Affect the Thiophene Distribution between Imidazolium-Based Ionic Liquid and Hydrocarbon Phases? A Theoretical QSPR Study
inferred← citeshttps://doi.org/10.1021/acs.jafc.1c07018openalex-snapshot
Computational Methods for the Interaction between Cyclodextrins and Natural Compounds: Technology, Benefits, Limitations, and Trends
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02095openalex-snapshot
MLR Data-Driven for the Prediction of Infinite Dilution Activity Coefficient of Water in Ionic Liquids (ILs) Using QSPR-Based COSMO Descriptors
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00642openalex-snapshot
ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c02860openalex-snapshot
Drug-Likeness, Druggability, and Molecular Developability via Chemometric Evaluation: A Review
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c01831openalex-snapshot
Guiding the Way: Traditional Medicinal Chemistry Inspiration for Rational Gram-Negative Drug Design
inferred← citeshttps://doi.org/10.1021/acsaem.6c00663openalex-snapshot
Machine Learning-Guided Prediction of Low-Barrier N 2 and CO 2 Activation for Catalyst Design
inferred← citeshttps://doi.org/10.1021/acsapm.5c01616openalex-snapshot
Accelerating the Discovery of Low-Dielectric Polyimides Based on Interpretable Machine Learning
inferred← citeshttps://doi.org/10.1021/acsomega.8b01464openalex-snapshot
Novel Method for Structure–Activity Relationship of Aptamer Sequences for Human Prostate Cancer
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch012openalex-snapshot
Visualization of a Multidimensional Descriptor Space
inferred← citeshttps://doi.org/10.1021/jacs.0c09296openalex-snapshot
Nucleophilic Aromatic Substitution of Unactivated Fluoroarenes Enabled by Organic Photoredox Catalysis
inferred← citeshttps://doi.org/10.1038/nature13019openalex-snapshot
Interrogating selectivity in catalysis using molecular vibrations
inferred← citeshttps://doi.org/10.1038/s41598-017-13691-8openalex-snapshot
Decrypting Strong and Weak Single-Walled Carbon Nanotubes Interactions with Mitochondrial Voltage-Dependent Anion Channels Using Molecular Docking and Perturbation Theory
inferred← citeshttps://doi.org/10.1038/s41598-018-22332-7openalex-snapshot
Prediction of pKa Values for Neutral and Basic Drugs based on Hybrid Artificial Intelligence Methods
inferred← citeshttps://doi.org/10.1038/s41598-019-45522-3openalex-snapshot
QSAR Classification Models for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer’s Disease
inferred← citeshttps://doi.org/10.1038/s41598-023-35747-8openalex-snapshot
New molecular structure based models for estimation of the CO2 solubility in different choline chloride-based deep eutectic solvents (DESs)
inferred← citeshttps://doi.org/10.1038/srep12512openalex-snapshot
An in silico platform for predicting, screening and designing of antihypertensive peptides
inferred← citeshttps://doi.org/10.1038/srep32368openalex-snapshot
Support vector regression-guided unravelling: antioxidant capacity and quantitative structure-activity relationship predict reduction and promotion effects of flavonoids on acrylamide formation
inferred← citeshttps://doi.org/10.1039/c4ra10195bopenalex-snapshot
Insights into the adsorption of simple benzene derivatives on carbon nanotubes
inferred← citeshttps://doi.org/10.1039/c6an00764copenalex-snapshot
The model adaptive space shrinkage (MASS) approach: a new method for simultaneous variable selection and outlier detection based on model population analysis
inferred← citeshttps://doi.org/10.1039/c6em00679eopenalex-snapshot
Prediction of acute toxicity of emerging contaminants on the water flea Daphnia magna by Ant Colony Optimization–Support Vector Machine QSTR models
inferred← citeshttps://doi.org/10.1039/c8cp07002dopenalex-snapshot
Development and application of a comprehensive machine learning program for predicting molecular biochemical and pharmacological properties
inferred← citeshttps://doi.org/10.1039/d3py00395gopenalex-snapshot
A review on the application of molecular descriptors and machine learning in polymer design
inferred← citeshttps://doi.org/10.1039/d3se00457kopenalex-snapshot
Machine learning-based q-RASPR modeling of power conversion efficiency of organic dyes in dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1039/d4dd00082jopenalex-snapshot
Insights into pharmacokinetic properties for exposure chemicals: predictive modelling of human plasma fraction unbound ( f u ) and hepatocyte intrinsic clearance (Cl int ) data using machine learning
inferred← citeshttps://doi.org/10.1039/d4en00311jopenalex-snapshot
QSPR and q-RASPR predictions of the adsorption capacity of polyethylene, polypropylene and polystyrene microplastics for various organic pollutants in diverse aqueous environments
inferred← citeshttps://doi.org/10.1039/d4ra01801jopenalex-snapshot
Naturally based pyrazoline derivatives as aminopeptidase N, VEGFR2 and MMP9 inhibitors: design, synthesis and molecular modeling
inferred← citeshttps://doi.org/10.1039/d5cs00053jopenalex-snapshot
Accelerating battery innovation: AI-powered molecular discovery
inferred← citeshttps://doi.org/10.1063/5.0016005openalex-snapshot
Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials
inferred← citeshttps://doi.org/10.1063/5.0301368openalex-snapshot
Morphological descriptors of nanoparticles: The link between atomistic structures and x-ray absorption spectra
inferred← citeshttps://doi.org/10.1080/07388551.2017.1421899openalex-snapshot
Exploiting mAb structure characteristics for a directed QbD implementation in early process development
inferred← citeshttps://doi.org/10.1080/07391102.2020.1852118openalex-snapshot
In silicomodeling studies ofN9-substituted harmine derivatives as potential anticancer agents: combination of ligand-based and structure-based approaches
inferred← citeshttps://doi.org/10.1080/08839514.2021.1966882openalex-snapshot
Swarm Intelligence-Based Feature Selection for Amphetamine-Type Stimulants (ATS) Drug 3D Molecular Structure Classification
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1120779openalex-snapshot
A comprehensive QSPR model for dielectric constants of binary solvent mixtures
inferred← citeshttps://doi.org/10.1080/1062936x.2019.1619621openalex-snapshot
13 C NMR chemical shift prediction of diverse chemical compounds
inferred← citeshttps://doi.org/10.1080/1062936x.2021.1955414openalex-snapshot
Insight into the structural requirement of aryl sulphonamide based gelatinases (MMP-2 and MMP-9) inhibitors – Part I: 2D-QSAR, 3D-QSAR topomer CoMFA and Naïve Bayes studies – First report of 3D-QSAR Topomer CoMFA analysis for MMP-9 inhibitors and jointly inhibitors of gelatinases together
inferred← citeshttps://doi.org/10.1080/1062936x.2022.2139751openalex-snapshot
SAR based on self consistent classifier
inferred← citeshttps://doi.org/10.1080/10826076.2018.1447892openalex-snapshot
Thin-layer chromatography in quantitative structure-activity relationship studies
inferred← citeshttps://doi.org/10.1080/15376516.2018.1449278openalex-snapshot
Predicting the toxicities of metal oxide nanoparticles based on support vector regression with a residual bootstrapping method
inferred← citeshttps://doi.org/10.1080/17460441.2018.1542428openalex-snapshot
Current approaches for choosing feature selection and learning algorithms in quantitative structure–activity relationships (QSAR)
inferred← citeshttps://doi.org/10.1080/17597269.2022.2132726openalex-snapshot
Insights on sustainable fuels: a new benzimidazole derivative with potential as a diesel-biodiesel blend additive
inferred← citeshttps://doi.org/10.1088/1757-899x/348/1/012005openalex-snapshot
Nanotoxicity prediction using computational modelling - review and future directions
inferred← citeshttps://doi.org/10.1101/2021.07.26.453815openalex-snapshot
A machine learning based analysis to probe the relationship between odorant structure and olfactory behaviour in C. elegans
inferred← citeshttps://doi.org/10.1111/1541-4337.13061openalex-snapshot
Antioxidant peptides: Overview of production, properties, and applications in food systems
inferred← citeshttps://doi.org/10.1111/cbdd.12815openalex-snapshot
Predicting subtype selectivity of dopamine receptor ligands with three‐dimensional biologically relevant spectrum
inferred← citeshttps://doi.org/10.1111/jfbc.13390openalex-snapshot
Structure characteristics of flavonoids for heterocyclic aromatic amines inhibition using quantitative structure–activity relationship modeling
inferred← citeshttps://doi.org/10.1126/science.aar5169openalex-snapshot
Predicting reaction performance in C–N cross-coupling using machine learning
inferred← citeshttps://doi.org/10.1142/s0129065719500163openalex-snapshot
Descriptor Selection Improvements for Quantitative Structure-Activity Relationships
inferred← citeshttps://doi.org/10.1145/3583788.3583807openalex-snapshot
Quantitative Structure-Activity Relationships of Estrogen Receptor Alpha Based on Molecular Descriptors Selection and Extreme Gradient Boosting
inferred← citeshttps://doi.org/10.1146/annurev-anchem-071224-082157openalex-snapshot
Machine Learning in Small-Molecule Mass Spectrometry
inferred← citeshttps://doi.org/10.1155/2013/501310openalex-snapshot
QSBR Study of Bitter Taste of Peptides: Application of GA-PLS in Combination with MLR, SVM, and ANN Approaches
inferred← citeshttps://doi.org/10.1155/2018/4605925openalex-snapshot
Determination of Heating Value of Estonian Oil Shale by Laser-Induced Breakdown Spectroscopy
inferred← citeshttps://doi.org/10.11606/d.75.2018.tde-22122017-084306openalex-snapshot
Um estudo de QSAR sobre a interação de compostos arilpiperazínicos com o receptor 5-HT2a utilizando os métodos PLS e ANN
inferred← citeshttps://doi.org/10.11648/j.sjc.20231103.12openalex-snapshot
Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver
inferred← citeshttps://doi.org/10.1186/s13065-022-00874-2openalex-snapshot
QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
inferred← citeshttps://doi.org/10.1186/s13321-015-0092-4openalex-snapshot
Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods
inferred← citeshttps://doi.org/10.1186/s13321-016-0182-yopenalex-snapshot
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood
inferred← citeshttps://doi.org/10.1186/s13321-016-0187-6openalex-snapshot
A novel descriptor based on atom-pair properties
inferred← citeshttps://doi.org/10.13140/rg.2.2.25245.87526openalex-snapshot
Quantitative structure-activity relationship study of P2X 7 receptor inhibitors using combination of principal component analysis and artificial intelligence methods
inferred← citeshttps://doi.org/10.1371/journal.pone.0119575openalex-snapshot
Quantitative Structure-Property Relationship (QSPR) Modeling of Drug-Loaded Polymeric Micelles via Genetic Function Approximation
inferred← citeshttps://doi.org/10.1371/journal.pone.0139588openalex-snapshot
Exploration of Novel Inhibitors for Class I Histone Deacetylase Isoforms by QSAR Modeling and Molecular Dynamics Simulation Assays
inferred← citeshttps://doi.org/10.15388/24-infor558openalex-snapshot
ALMERIA: Boosting Pairwise Molecular Contrasts with Scalable Methods
inferred← citeshttps://doi.org/10.15446/rev.colomb.quim.v51n2.101546openalex-snapshot
Reconocimiento de rutas biosintéticas para semioquímicos mediante técnicas de aprendizaje de máquina
inferred← citeshttps://doi.org/10.17485/ijst/2016/v9i8/87901openalex-snapshot
Computer Assisted QSAR/QSPR Approaches – A Review
inferred← citeshttps://doi.org/10.18174/538785openalex-snapshot
Prenylated (iso)flavonoids as antimicrobial agents : production, activity and mode of action
inferred← citeshttps://doi.org/10.21203/rs.3.rs-10027778/v1openalex-snapshot
Small-Molecule Mimicry Intercepts PEX5 Recognition by Trypanosomal PEX14 as Revealed by Molecular Dynamics
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1619477/v1openalex-snapshot
QSRR modeling of the chromatographic retention behavior for some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
inferred← citeshttps://doi.org/10.21203/rs.3.rs-820030/v1openalex-snapshot
Highly accurate prediction of reaction performance and enantioselectivity with a uniform machine learning protocol
inferred← citeshttps://doi.org/10.2139/ssrn.5381182openalex-snapshot
Structure-Activity Landscape Analysis of Tnni3k Inhibitors Using Hybrid Qsar-Pharmacophore Models for Ischemic Heart Disease
inferred← citeshttps://doi.org/10.2174/0929867324666170712115411openalex-snapshot
Rational Drug Design of Antineoplastic Agents Using 3D-QSAR, Cheminformatic, and Virtual Screening Approaches
inferred← citeshttps://doi.org/10.2174/1389557520666200212111428openalex-snapshot
The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development
inferred← citeshttps://doi.org/10.2174/1389557522666220404085858openalex-snapshot
Strategies in Medicinal Chemistry to Discover New Hit Compounds against Ebola Virus: Challenges and Perspectives in Drug Discovery
inferred← citeshttps://doi.org/10.2174/1570180811666140122001144openalex-snapshot
Analysis of Proteasome Inhibition Prediction Using Atom-Based Quadratic Indices Enhanced by Machine Learning Classification Techniques
inferred← citeshttps://doi.org/10.2174/9789815179934123010003openalex-snapshot
Ligand and Structure-Based Drug Design (LBDD and SBDD): Promising Approaches to Discover New Drugs
inferred← citeshttps://doi.org/10.22159/ijpps.2023v15i3.47008openalex-snapshot
2D-QSAR STUDY ON SOME NOVEL DIHYDROPYRIMIDINE-4-CARBONITRILE ANALOGS AS AN ANTIFUNGAL ACTIVITY
inferred← citeshttps://doi.org/10.22270/jddt.v10i4.4218openalex-snapshot
Virtual Screening, Molecular Docking and QSAR Studies in Drug Discovery and Development Programme
inferred← citeshttps://doi.org/10.25177/jccmm.3.1.2openalex-snapshot
QSAR APPROACH TO ESTIMATING THE ANALGESIC ACTIVITY OF A SERIES OF TRI-SUBSTITUTED PYRIMIDINE DERIVATIVES
inferred← citeshttps://doi.org/10.3109/00498254.2015.1016136openalex-snapshot
Establishment of pharmacophore and VolSurf models to predict the substrates of UDP-glucuronosyltransferase1A3
inferred← citeshttps://doi.org/10.3389/fcell.2021.665646openalex-snapshot
Ubiquitination Regulators Discovered by Virtual Screening for the Treatment of Cancer
inferred← citeshttps://doi.org/10.3389/finmi.2024.1404729openalex-snapshot
Predicting antimicrobial properties of lignin derivatives through combined data driven and experimental approach
inferred← citeshttps://doi.org/10.3389/fphar.2018.00395openalex-snapshot
Aromatic Rings Commonly Used in Medicinal Chemistry: Force Fields Comparison and Interactions With Water Toward the Design of New Chemical Entities
inferred← citeshttps://doi.org/10.3390/a14040120openalex-snapshot
An Improved Artificial Bee Colony for Feature Selection in QSAR
inferred← citeshttps://doi.org/10.3390/app10113701openalex-snapshot
Histogram-Based Descriptor Subset Selection for Visual Recognition of Industrial Parts
inferred← citeshttps://doi.org/10.3390/app8071121openalex-snapshot
A Quantitative Structure-Property Relationship Model Based on Chaos-Enhanced Accelerated Particle Swarm Optimization Algorithm and Back Propagation Artificial Neural Network
inferred← citeshttps://doi.org/10.3390/axioms12121088openalex-snapshot
Constrained Binary Optimization Approach for Pinned Node Selection in Pinning Control of Complex Dynamical Networks
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