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External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
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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/(sici)1099-128x(199603)10:2<95::aid-cem407>3.0.co;2-mopenalex-snapshot
Single and domain mode variable selection in 3D QSAR applications
inferredcites →https://doi.org/10.1002/qsar.19880070105openalex-snapshot
Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
inferredcites →https://doi.org/10.1002/qsar.19940130306openalex-snapshot
Variable Selection in QSAR Studies. I. An Evolutionary Algorithm
inferredcites →https://doi.org/10.1002/qsar.200330853openalex-snapshot
COREPA‐M: A Multi‐Dimensional Formulation of COREPA
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
inferredcites →https://doi.org/10.1002/qsar.200610121openalex-snapshot
Estimation of Compartmental Half‐lives of Organic Compounds – Structural Similarity versus EPI‐Suite
inferredcites →https://doi.org/10.1007/978-1-4020-6102-8_9openalex-snapshot
Predicting Fate-Related Physicochemical Properties
inferredcites →https://doi.org/10.1016/0031-6865(95)00014-zopenalex-snapshot
Use of comparative molecular field analysis and cluster analysis in series design
inferredcites →https://doi.org/10.1016/0045-6535(95)00084-lopenalex-snapshot
Group contribution methods to estimate water solubility of organic chemicals
inferredcites →https://doi.org/10.1021/ci0497511openalex-snapshot
Determining the Validity of a QSAR Model − A Classification Approach
inferredcites →https://doi.org/10.1021/ci049782wopenalex-snapshot
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
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/ci0503762openalex-snapshot
Model Selection Based on Structural Similarity−Method Description and Application to Water Solubility Prediction
inferredcites →https://doi.org/10.1021/es00158a004openalex-snapshot
On the prediction of soil sorption coefficients of organic pollutants from molecular structure: application of molecular topology model
inferredcites →https://doi.org/10.1021/es048839sopenalex-snapshot
Polyparameter Linear Free Energy Relationships for Estimating the Equilibrium Partition of Organic Compounds between Water and the Natural Organic Matter in Soils and Sediments
inferredcites →https://doi.org/10.1021/es049220topenalex-snapshot
Practical Considerations on the Use of Predictive Models for Regulatory Purposes
inferredcites →https://doi.org/10.1021/es060152fopenalex-snapshot
Prediction of the Sorption of Organic Compounds into Soil Organic Matter from Molecular Structure
inferredcites →https://doi.org/10.1021/ja00526a014openalex-snapshot
BC(DEF) parameters. 2. An empirical structure-based scheme for the prediction of some physical properties
inferredcites →https://doi.org/10.1021/jm970732aopenalex-snapshot
Three-Dimensional Quantitative Similarity−Activity Relationships (3D QSiAR) from SEAL Similarity Matrices
inferredcites →https://doi.org/10.1080/00401706.1974.10489157openalex-snapshot
The Relationship Between Variable Selection and Data Agumentation and a Method for Prediction
inferredcites →https://doi.org/10.1080/01621459.1983.10477973openalex-snapshot
Estimating the Error Rate of a Prediction Rule: Improvement on Cross-Validation
inferredcites →https://doi.org/10.1080/01621459.1987.10478410openalex-snapshot
Better Bootstrap Confidence Intervals
inferredcites →https://doi.org/10.1080/01621459.1993.10476299openalex-snapshot
Linear Model Selection by Cross-Validation
inferredcites →https://doi.org/10.1080/10629360601053984openalex-snapshot
The quality of QSAR models: problems and solutions
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
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pKa prediction for acidic phosphorus‐containing compounds using multiple linear regression with computational descriptors
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Structure–property relationships of aliphatic esters using topological descriptors and backward ‐ multiple linear regression method
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Prediction of the Mechanical Properties of the Additive Friction Stir‐Deposited Al2219 Using Machine Learning
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CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals
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Prediction of hERG Potassium Channel Blocking Actions Using Combination of Classification and Regression Based Models: A Mixed Descriptors Approach
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A Kernel‐Based Method for Assessing Uncertainty on Individual QSAR Predictions
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QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo‐)triazoles on Algae
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Read‐Across Prediction of the Acute Toxicity of Organic Compounds toward the Water Flea Daphnia magna
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Structure‐Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms
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Model Suite for Predicting the Aquatic Toxicity of α,β‐Unsaturated Esters Triggered by Their Chemoavailability
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Modelling Structure Activity Landscapes with Cliffs: a Kernel Regression‐Based Approach
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Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides
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On the Misleading Use of for QSAR Model Comparison
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Modeling the Solubility of C70 Fullerenes in Diverse Solvents: Role of Quantum‐mechanical Descriptors
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An Approach to Identify New Insecticides Against Myzus Persicae. In silico Study Based on Linear and Non‐linear Regression Techniques
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New QSPR Models to Predict the Flammability of Binary Liquid Mixtures
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QSAR Analysis of a Series of Hydantoin‐based Androgen Receptor Modulators and Corresponding Binding Affinities
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Acute Rat and Mouse Oral Toxicity Determination of Anticholinesterase Inhibitor Carbamate Pesticides: A QSTR Approach
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Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris
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The Relevance of Goodness‐of‐fit, Robustness and Prediction Validation Categories of OECD‐QSAR Principles with Respect to Sample Size and Model Type
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Chemoinformatic regression methods and their applicability domain
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Prediction models for the Abraham hydrogen bond donor strength: comparison of semi‐empirical,ab initio, and DFT methods
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Estimation of Soil Organic Carbon Normalized Sorption Coefficient (Koc) Using Least Squares‐Support Vector Machine
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Estimation of Aqueous‐Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols
inferred← citeshttps://doi.org/10.1002/qua.27003openalex-snapshot
QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network
inferred← citeshttps://doi.org/10.1002/qua.27057openalex-snapshot
Comparative QSAR modeling of 2‐phenylindol derivatives for predicting the anticancer activity using genetic algorithm multiple linear regression and back‐propagation‐artificial neural network techniques
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QSPR study to predict some of quantum chemical properties of anticancer imidazo[4,5‐b]pyridine derivatives using genetic algorithm multiple linear regression and molecular descriptors
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QSPR analysis to predict some quantum chemical properties of 2‐phenylindol derivatives as anticancer drugs using molecular descriptor and genetic algorithm multiple linear regression
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From Structure to Activity: Exploration of QSAR Modelling to Predict Antibacterial Activity Against Pseudomonas aeruginosa
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A simple method for assessing the psychotomimetic activity of the substituted phenethylamines
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On the Development and Validation of QSAR Models
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Machine Learning Corrections for DFT Noncovalent Interactions
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CORAL: Predictions of Quality of Rice Based on Retention Index Using a Combination of Correlation Intensity Index and Consensus Modelling
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Statistical Methods in QSAR
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Statistical Methods in QSAR/QSPR
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Which Performance Parameters Are Best Suited to Assess the Predictive Ability of Models?
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Development of Artificial Neural Networks for Prediction of Compression Coefficient of Soft Soil
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Effect of information leakage and method of splitting (rational and random) on external predictive ability and behavior of different statistical parameters of QSAR model
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Radial basis function neural networks based on the projection pursuit and principal component analysis approaches: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors
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A simple model for the assessment of the agonistic activity of dibenzazepine derivatives by molecular moieties
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Acute aquatic toxicity of organic solvents modeled by QSARs
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Simple method to assess autoignition temperature of organic ether compounds with high reliability for process safety
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inferred← citeshttps://doi.org/10.1007/s11224-014-0474-7openalex-snapshot
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An integrated ligand-based modelling approach to explore the structure-property relationships of influenza endonuclease inhibitors
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inferred← citeshttps://doi.org/10.1007/s11224-026-02741-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11356-015-4526-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11356-015-4965-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11356-019-04662-9openalex-snapshot
Neonicotinoid insecticide design: molecular docking, multiple chemometric approaches, and toxicity relationship with Cowpea aphids
inferred← citeshttps://doi.org/10.1007/s11356-019-04947-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11356-020-08020-yopenalex-snapshot
Norm index-based QSPR model for describing the n-octanol/water partition coefficients of organics
inferred← citeshttps://doi.org/10.1007/s11356-021-17714-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11356-024-31872-7openalex-snapshot
Integrated predictive QSAR, Read Across, and q-RASAR analysis for diverse agrochemical phytotoxicity in oat and corn: A consensus-based approach for risk assessment and prioritization
inferred← citeshttps://doi.org/10.1007/s11356-025-36033-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11356-026-37514-4openalex-snapshot
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Structural disconnection is associated with disability in the neuromyelitis optica spectrum disorder
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Quantitative Analysis of the QMS for Pharmaceutical Manufacturing
inferred← citeshttps://doi.org/10.1007/s13530-025-00274-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13738-018-1328-9openalex-snapshot
3D-QSAR modeling of maximum steady-state fluxes of some substituted benzenes and quinolone derivatives through polydimethylsiloxane membrane
inferred← citeshttps://doi.org/10.1007/s13738-019-01835-8openalex-snapshot
Molecular docking and 4D-QSAR model of methanone derivatives by electron conformational-genetic algorithm method
inferred← citeshttps://doi.org/10.1007/s40203-021-00087-wopenalex-snapshot
In silico local QSAR modeling of bioconcentration factor of organophosphate pesticides
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inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14703-1openalex-snapshot
Chemometrics for QSAR Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00007-7openalex-snapshot
Validation of QSAR Models
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20197-0openalex-snapshot
Quantitative Structure-Activity Relationship (QSAR): Modeling Approaches to Biological Applications
inferred← citeshttps://doi.org/10.1016/b978-0-12-820472-6.00208-5openalex-snapshot
Computational Medicinal Chemistry to Target GPCRs
inferred← citeshttps://doi.org/10.1016/b978-0-12-822971-2.00001-2openalex-snapshot
General quantitative structure–property relationships and machine learning correlations to energetic material sensitivities
inferred← citeshttps://doi.org/10.1016/b978-0-323-95502-7.00311-0openalex-snapshot
Quantitative Structure-Activity Relationship (QSAR): Modeling Approaches to Biological Applications
inferred← citeshttps://doi.org/10.1016/b978-0-443-36474-7.00015-6openalex-snapshot
Computational modeling of genotoxic chemicals
inferred← citeshttps://doi.org/10.1016/b978-0-443-40453-5.00011-3openalex-snapshot
Different approaches for predicting the properties of polymers
inferred← citeshttps://doi.org/10.1016/b978-0-444-63299-9.00017-xopenalex-snapshot
QSARs on the Thyroid Hormone Effects of Polybrominated Diphenyl Ether (PBDE) Derivatives
inferred← citeshttps://doi.org/10.1016/j.agwat.2023.108498openalex-snapshot
Short-term daily reference evapotranspiration forecasting using temperature-based deep learning models in different climate zones in China
inferred← citeshttps://doi.org/10.1016/j.aichem.2025.100093openalex-snapshot
Machine Learning (ML)-driven quantitative structure-pharmacokinetic relationship (QSPKR) modeling of the tissue-to-plasma partition coefficient (Kp) of drugs across different tissues
inferred← citeshttps://doi.org/10.1016/j.algal.2026.104997openalex-snapshot
Exploring predicted oncogenic-target inhibition and caspase sparing in cross-phyla seaweed metabolites: A machine learning and in silico approach
inferred← citeshttps://doi.org/10.1016/j.aquatox.2024.107216openalex-snapshot
Intelligent consensus-based predictions of early life stage toxicity in fish tested in compliance with OECD Test Guideline 210
inferred← citeshttps://doi.org/10.1016/j.arabjc.2016.10.003openalex-snapshot
An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking
inferred← citeshttps://doi.org/10.1016/j.atmosenv.2016.08.059openalex-snapshot
Developing QSPR model of gas/particle partition coefficients of neutral poly-/perfluoroalkyl substances
inferred← citeshttps://doi.org/10.1016/j.bioorg.2024.107598openalex-snapshot
Synthesis, biological evaluation, theoretical calculations, QSAR and molecular docking studies of novel arylaminonaphthols as potent antioxidants and BChE inhibitors
inferred← citeshttps://doi.org/10.1016/j.bjbas.2017.04.003openalex-snapshot
Design and combinatorial library generation of 1H 1,4 benzodiazepine 2,5 diones as photosystem-II inhibitors: A public QSAR approach
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.02.035openalex-snapshot
4D-QSAR analysis and pharmacophore modeling: Electron conformational-genetic algorithm approach for penicillins
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.02.006openalex-snapshot
Discovery of new potential hits of Plasmodium falciparum enoyl-ACP reductase through ligand- and structure-based drug design approaches
inferred← citeshttps://doi.org/10.1016/j.cbi.2025.111714openalex-snapshot
Modeling skin sensitization: hierarchical support vector regression−based prediction of lysine depletion in DPRA
inferred← citeshttps://doi.org/10.1016/j.ces.2012.01.005openalex-snapshot
QSPR with extended topochemical atom (ETA) indices: Modeling of critical micelle concentration of non-ionic surfactants
inferred← citeshttps://doi.org/10.1016/j.ces.2012.07.008openalex-snapshot
QSPR with extended topochemical atom (ETA) indices, 3: Modeling of critical micelle concentration of cationic surfactants
inferred← citeshttps://doi.org/10.1016/j.ces.2013.05.053openalex-snapshot
Predicting the surface tensions of ionic liquids by the quantitative structure property relationship method using a topological index
inferred← citeshttps://doi.org/10.1016/j.ces.2013.09.018openalex-snapshot
Modeling adsorption of organic compounds on activated carbon using ETA indices
inferred← citeshttps://doi.org/10.1016/j.ces.2022.117505openalex-snapshot
Quantifying the coating yield by modeling heat and mass transfer in a Wurster fluidized bed coater
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.04.013openalex-snapshot
Quantitative structure–activity relationship analysis of a novel series of chemicals antagonizing WT and MT AR
inferred← citeshttps://doi.org/10.1016/j.chemolab.2012.06.004openalex-snapshot
Introduction of rm2(rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.10.005openalex-snapshot
In silico prediction of cellular permeability of diverse chemicals using qualitative and quantitative SAR modeling approaches
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.06.011openalex-snapshot
QSPR between molecular structures of polymers and micellar properties based on block unit autocorrelation (BUA) descriptors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.10.009openalex-snapshot
The “double cross-validation” software tool for MLR QSAR model development
inferred← citeshttps://doi.org/10.1016/j.chemolab.2017.01.010openalex-snapshot
How important is to detect systematic error in predictions and understand statistical applicability domain of QSAR models?
inferred← citeshttps://doi.org/10.1016/j.chemolab.2018.04.015openalex-snapshot
Automatic outlier sample detection based on regression analysis and repeated ensemble learning
inferred← citeshttps://doi.org/10.1016/j.chemolab.2018.11.004openalex-snapshot
A novel robust NL-PLS regression methodology
inferred← citeshttps://doi.org/10.1016/j.chemolab.2020.103982openalex-snapshot
CORAL: QSAR models of CB1 cannabinoid receptor inhibitors based on local and global SMILES attributes with the index of ideality of correlation and the correlation contradiction index
inferred← citeshttps://doi.org/10.1016/j.chemolab.2020.104106openalex-snapshot
Effect of variable allocation on validation and optimality parameters and on cross-optimization perspectives
inferred← citeshttps://doi.org/10.1016/j.chemolab.2022.104552openalex-snapshot
QSRR modelling for the investigation of gas chromatography retention indices of flavour and fragrance compounds on Carbowax 20 M glass capillary column with the index of ideality of correlation and the consensus modelling
inferred← citeshttps://doi.org/10.1016/j.chemolab.2024.105199openalex-snapshot
Structural attributes driving λmax towards NIR region: A QSPR approach
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2011.12.019openalex-snapshot
First report on development of quantitative interspecies structure–carcinogenicity relationship models and exploring discriminatory features for rodent carcinogenicity of diverse organic chemicals using OECD guidelines
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2012.07.010openalex-snapshot
Chemometric model for predicting retention indices of constituents of essential oils
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.03.040openalex-snapshot
Development of a model for predicting reaction rate constants of organic chemicals with ozone at different temperatures
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.03.065openalex-snapshot
Environmental toxicological fate prediction of diverse organic chemicals based on steady-state compartmental chemical mass ratio using quantitative structure–fate relationship (QSFR) models
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.06.002openalex-snapshot
Quantitative structure–activity relationship to predict acute fish toxicity of organic solvents
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.09.093openalex-snapshot
Externally predictive quantitative modeling of supercooled liquid vapor pressure of polychlorinated-naphthalenes through electron-correlation based quantum–mechanical descriptors
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2014.08.072openalex-snapshot
Single-descriptor based quantum-chemical QSPRs for physico-chemical properties of polychlorinated-dibenzo-p-dioxins and -dibenzo-furans (PCDD/Fs): Exploring the role of electron-correlation
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2014.10.025openalex-snapshot
QSTR modeling for predicting aquatic toxicity of pharmacological active compounds in multiple test species for regulatory purpose
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.06.022openalex-snapshot
Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.06.063openalex-snapshot
Predicting aquatic toxicities of chemical pesticides in multiple test species using nonlinear QSTR modeling approaches
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.08.012openalex-snapshot
Modeling and predicting pKa values of mono-hydroxylated polychlorinated biphenyls (HO-PCBs) and polybrominated diphenyl ethers (HO-PBDEs) by local molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.08.062openalex-snapshot
Predicting anti-androgenic activity of bisphenols using molecular docking and quantitative structure-activity relationships
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2017.06.024openalex-snapshot
Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2017.08.146openalex-snapshot
In silico investigation of gas/particle partitioning equilibrium of polybrominated diphenyl ethers (PBDEs)
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2018.01.142openalex-snapshot
QSAR prediction of additive and non-additive mixture toxicities of antibiotics and pesticide
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2018.08.097openalex-snapshot
2D-QSAR and 3D-QSAR simulations for the reaction rate constants of organic compounds in ozone-hydrogen peroxide oxidation
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2019.02.147openalex-snapshot
Chemometric modeling of Daphnia magna toxicity of agrochemicals
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2019.06.064openalex-snapshot
Norm index-based QSTR model to predict the eco-toxicity of ionic liquids towards Leukemia rat cell line
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2019.124928openalex-snapshot
Two new predictors combined with quantum chemical parameters for the selection of oxidants and degradation of organic contaminants: A QSAR modeling study
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2020.127217openalex-snapshot
QSAR modeling the toxicity of pesticides against Americamysis bahia
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2021.130577openalex-snapshot
Quantum parameter analysis of the adsorption mechanism by freshly formed ferric hydroxide for synthetic dye and antibiotic wastewaters
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2023.138433openalex-snapshot
Data driven toxicity assessment of organic chemicals against Gammarus species using QSAR approach
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2023.140855openalex-snapshot
The use of simple structural parameters of organic compounds to assess their PUF-air partition coefficients
inferred← citeshttps://doi.org/10.1016/j.chphi.2022.100132openalex-snapshot
Quantitative Structure-Activity Relationship, Structure-based Design, and ADMET studies of pyrimethamine and cycloguanil analogs inhibitors of Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS).
inferred← citeshttps://doi.org/10.1016/j.chphi.2024.100512openalex-snapshot
Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents
inferred← citeshttps://doi.org/10.1016/j.commatsci.2017.05.022openalex-snapshot
Refractive indices of diverse data set of polymers: A computational QSPR based study
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2016.01.005openalex-snapshot
Predicting human intestinal absorption of diverse chemicals using ensemble learning based QSAR modeling approaches
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.107190openalex-snapshot
The effect of stereoisomerism on the 4D-QSAR study of some dipeptidyl boron derivatives
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2014.02.014openalex-snapshot
Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110366openalex-snapshot
A novel in silico approach for predicting unbound brain-to-plasma ratio using machine learning-based support vector regression
inferred← citeshttps://doi.org/10.1016/j.desal.2022.116292openalex-snapshot
A comprehensive simulation analysis to optimize the performance of spray evaporator on treating concentrated brine
inferred← citeshttps://doi.org/10.1016/j.dyepig.2014.10.026openalex-snapshot
A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2012.03.009openalex-snapshot
Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2012.05.013openalex-snapshot
Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2013.11.020openalex-snapshot
Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2013.12.030openalex-snapshot
Predictive modeling of chemical toxicity towards Pseudokirchneriella subcapitata using regression and classification based approaches
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2014.05.026openalex-snapshot
Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2015.09.014openalex-snapshot
Interspecies quantitative structure–toxicity–toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2016.12.022openalex-snapshot
Development and evaluation of predictive model for bovine serum albumin-water partition coefficients of neutral organic chemicals
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2018.03.064openalex-snapshot
Development of chicken and fish muscle protein – Water partition coefficients predictive models for ionogenic and neutral organic chemicals
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2019.05.014openalex-snapshot
In silico study for inhibiting thyroid hormone sulfotransferase activity by halogenated phenolic chemicals
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2020.110352openalex-snapshot
Modeling pesticides toxicity to Sheepshead minnow using QSAR
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2020.111411openalex-snapshot
QSPR modeling of octanol-water partition coefficient and organic carbon normalized sorption coefficient of diverse organic chemicals using Extended Topochemical Atom (ETA) indices
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2020.111634openalex-snapshot
QNAR modeling of cytotoxicity of mixing nano-TiO2 and heavy metals
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2021.112830openalex-snapshot
Prediction of phthalate acid esters degradation in soil using QSAR model: A combined consideration of soil properties and quantum chemical parameters
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2022.114111openalex-snapshot
Prediction study on the distribution of polycyclic aromatic hydrocarbons and their halogenated derivatives in the atmospheric particulate phase
inferred← citeshttps://doi.org/10.1016/j.ecoinf.2025.102995openalex-snapshot
Improving daily reference evapotranspiration forecasts: Designing AI-enabled recurrent neural networks based long short-term memory
inferred← citeshttps://doi.org/10.1016/j.egypro.2018.11.216openalex-snapshot
QSER study for half wave potential of some PAHs
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.08.033openalex-snapshot
Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase
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