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Comparative Studies on Some Metrics for External Validation of QSPR Models
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527628766openalex-snapshot
Molecular Descriptors for Chemoinformatics
inferredcites →https://doi.org/10.1002/cem.1290openalex-snapshot
Evaluation of model predictive ability by external validation techniques
inferredcites →https://doi.org/10.1002/jcc.20174openalex-snapshot
Heuristic molecular lipophilicity potential (HMLP): A 2D‐QSAR study to LADH of molecular family pyrazole and derivatives
inferredcites →https://doi.org/10.1002/jcc.20776openalex-snapshot
Multiple field three dimensional quantitative structure–activity relationship (MF‐3D‐QSAR)
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/10.1016/j.ab.2007.07.006openalex-snapshot
Recent progress in protein subcellular location prediction
inferredcites →https://doi.org/10.1016/j.atmosenv.2010.05.021openalex-snapshot
Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method
inferredcites →https://doi.org/10.1016/j.chemolab.2011.03.011openalex-snapshot
Further exploring r metrics for validation of QSPR models
inferredcites →https://doi.org/10.1016/j.jtbi.2010.12.024openalex-snapshot
Some remarks on protein attribute prediction and pseudo amino acid composition
inferredcites →https://doi.org/10.1016/s0165-6147(96)90065-6openalex-snapshot
Remington: The science and practice of pharmacy
inferredcites →https://doi.org/10.1021/ci025626iopenalex-snapshot
Assessing Model Fit by Cross-Validation
inferredcites →https://doi.org/10.1021/ci200211nopenalex-snapshot
Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient
inferredcites →https://doi.org/10.1021/ci800253uopenalex-snapshot
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
inferredcites →https://doi.org/10.1021/mp100423uopenalex-snapshot
Why QSAR Fails: An Empirical Evaluation Using Conventional Computational Approach
inferredcites →https://doi.org/10.1023/a:1021372108686openalex-snapshot
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
inferredcites →https://doi.org/10.1038/nprot.2007.494openalex-snapshot
Cell-PLoc: a package of Web servers for predicting subcellular localization of proteins in various organisms
inferredcites →https://doi.org/10.1080/10629360601054255openalex-snapshot
The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods
inferredcites →https://doi.org/10.1080/10629360902949567openalex-snapshot
How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
inferredcites →https://doi.org/10.1201/9781482270761openalex-snapshot
Combinatorial Library Design and Evaluation
inferredcites →https://doi.org/10.1289/ehp.5758openalex-snapshot
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.
inferredcites →https://doi.org/10.1517/17460441.2.12.1567openalex-snapshot
On some aspects of validation of predictive quantitative structure–activity relationship models
inferredcites →https://doi.org/10.2174/156802608786786552openalex-snapshot
Variable Selection Methods in QSAR: An Overview
inferredcites →https://doi.org/10.2174/156802608786786598openalex-snapshot
Applications of 2D Descriptors in Drug Design: A DRAGON Tale
inferredcites →https://doi.org/10.2307/2532314openalex-snapshot
Assay Validation Using the Concordance Correlation Coefficient
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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The QSAR Paradigm to Explore and Predict Aquatic Toxicity
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The Application of Quantitative Structure–Property Relationship Modeling and Exploratory Analysis to Screen Catalysts for the Synthesis of Oleochemical Carbonates from CO2 and Bio‐Based Epoxides
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The MIA‐QSAR Method for the Prediction of Bioactivities of Possible Acetylcholinesterase Inhibitors
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Image‐Based Analysis to Predict the Activity of Tariquidar Analogs as P‐Glycoprotein Inhibitors: The Importance of External Validation
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Prediction of the heat capacity for compounds based on the conjugate gradient and support vector machine methods
inferred← citeshttps://doi.org/10.1002/cem.2584openalex-snapshot
The study of the RASMS method on the QSAR of three kinds of drugs
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Insight into the Structural Requirements of Protoporphyrinogen Oxidase Inhibitors: Molecular Docking and CoMFA of Diphenyl Ether, Isoxazole Phenyl, and Pyrazole Phenyl Ether
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Norm Index–Based QSAR Model for Acute Toxicity of Pesticides Toward Rainbow Trout
inferred← citeshttps://doi.org/10.1002/ffj.3135openalex-snapshot
Predictive QSPR modelling for the olfactory threshold of a series of pyrazine derivatives
inferred← citeshttps://doi.org/10.1002/jcc.23022openalex-snapshot
Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical
inferred← citeshttps://doi.org/10.1002/jcc.23231openalex-snapshot
Some case studies on application of “ r m 2 ” metrics for judging quality of quantitative structure–activity relationship predictions: Emphasis on scaling of response data
inferred← citeshttps://doi.org/10.1002/jcc.23436openalex-snapshot
HomoSAR: Bridging comparative protein modeling with quantitative structural activity relationship to design new peptides
inferred← citeshttps://doi.org/10.1002/jcc.23992openalex-snapshot
Is molecular alignment an indispensable requirement in the MIA‐QSAR method?
inferred← citeshttps://doi.org/10.1002/jccs.201900283openalex-snapshot
Quantitative modeling for prediction of thermodynamic properties of some pyridine derivatives using molecular descriptors and genetic algorithm‐multiple linear regressions
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Comparison between genetic algorithm‐multiple linear regression and back‐propagation‐artificial neural network methods for predicting the LD50 of organo (phosphate and thiophosphate) compounds
inferred← citeshttps://doi.org/10.1002/jccs.202000457openalex-snapshot
Artificial neural network‐based quantitative structure–activity relationships model and molecular docking for virtual screening of novel potent acetylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1002/jccs.202100215openalex-snapshot
Structure–solubility and solvation energy relationships for propanol in different solvents using structural and empirical scales
inferred← citeshttps://doi.org/10.1002/jmr.2623openalex-snapshot
Unsupervised pharmacophore modeling combined with QSAR analyses revealed novel low micromolar SIRT2 inhibitors
inferred← citeshttps://doi.org/10.1002/jssc.201300069openalex-snapshot
Development of validated quantitative structure–retention relationship models for retention indices of plant essential oils
inferred← citeshttps://doi.org/10.1002/minf.201200039openalex-snapshot
Prediction of hERG Potassium Channel Blocking Actions Using Combination of Classification and Regression Based Models: A Mixed Descriptors Approach
inferred← citeshttps://doi.org/10.1002/minf.201200117openalex-snapshot
Analysis of PPAR‐α/γ Activity by Combining 2‐D QSAR and Molecular Simulation
inferred← citeshttps://doi.org/10.1002/minf.201600125openalex-snapshot
Screening for High Conductivity/Low Viscosity Ionic Liquids Using Product Descriptors
inferred← citeshttps://doi.org/10.1002/minf.201800122openalex-snapshot
New QSPR Models to Predict the Flammability of Binary Liquid Mixtures
inferred← citeshttps://doi.org/10.1002/minf.202000190openalex-snapshot
Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris
inferred← citeshttps://doi.org/10.1002/minf.202200198openalex-snapshot
Discovery of natural‐derived Mpro inhibitors as therapeutic candidates for COVID‐19: Structure‐based pharmacophore screening combined with QSAR analysis
inferred← citeshttps://doi.org/10.1002/qua.26950openalex-snapshot
Quantitative structure–property relationship for the critical temperature of saturated monobasic ketones, aldehydes, and ethers with molecular descriptors
inferred← citeshttps://doi.org/10.1002/qua.27260openalex-snapshot
QSPR analysis to predict some quantum chemical properties of 2‐phenylindol derivatives as anticancer drugs using molecular descriptor and genetic algorithm multiple linear regression
inferred← citeshttps://doi.org/10.1002/slct.202402713openalex-snapshot
Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics Studies
inferred← citeshttps://doi.org/10.1002/slct.202507456openalex-snapshot
Pharmacophore Optimization Using 3D QSAR, Virtual Screening, Docking, and ADMET Studies for the Design of Novel Pyrimidinyl‐imidazothiazole Derivatives as p38α Inhibitor
inferred← citeshttps://doi.org/10.1002/zaac.202000365openalex-snapshot
A simple method for assessing the psychotomimetic activity of the substituted phenethylamines
inferred← citeshttps://doi.org/10.1007/10_2018_79openalex-snapshot
Environmental Concerns Regarding Ionic Liquids in Biotechnological Applications
inferred← citeshttps://doi.org/10.1007/7355_2021_131openalex-snapshot
Probing with Pharmacophore Modeling the Chloroquine Resistance and Designing Novel Antimalarials
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_2openalex-snapshot
A Brief Introduction to Quantitative Structure-Activity Relationships as Useful Tools in Predictive Ecotoxicology
inferred← citeshttps://doi.org/10.1007/978-1-4939-6960-9_22openalex-snapshot
Nano-QSAR Model for Predicting Cell Viability of Human Embryonic Kidney Cells
inferred← citeshttps://doi.org/10.1007/978-3-031-28401-4_17openalex-snapshot
CORAL: Predictions of Quality of Rice Based on Retention Index Using a Combination of Correlation Intensity Index and Consensus Modelling
inferred← citeshttps://doi.org/10.1007/978-3-031-78736-2_2openalex-snapshot
Introduction to Cheminformatics for Predictive Modeling
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_11openalex-snapshot
Statistical Methods in QSAR
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_15openalex-snapshot
Statistical Modeling of Small Molecules for the Design of Aldose Reductase Inhibitors
inferred← citeshttps://doi.org/10.1007/978-3-319-17281-1_2openalex-snapshot
Statistical Methods in QSAR/QSPR
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_9openalex-snapshot
QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties
inferred← citeshttps://doi.org/10.1007/978-3-319-59208-4_3openalex-snapshot
How to Use QSPR Models to Help the Design and the Safety of Energetic Materials
inferred← citeshttps://doi.org/10.1007/978-981-13-6569-0_3openalex-snapshot
Elitist TLBO for Identification and Verification of Plant Diseases
inferred← citeshttps://doi.org/10.1007/978-981-33-6191-1_10openalex-snapshot
Chemoinformatics and QSAR
inferred← citeshttps://doi.org/10.1007/s00044-012-0348-8openalex-snapshot
Modeling of antitubercular activity of biphenyl analogs of 2-nitroimidazo[2,1-b][1,3]oxazine to rationalize their activity profile
inferred← citeshttps://doi.org/10.1007/s00044-013-0603-7openalex-snapshot
Ligand-based 3D-QSAR analysis and virtual screening in exploration of new scaffolds as Plasmodium falciparum glutathione reductase inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-013-0665-6openalex-snapshot
Molecular dynamics-based self-organizing molecular field analysis on 3-amino-6-arylpyrazines as the ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-013-0765-3openalex-snapshot
Computer-assisted design of dual-target anti-HIV-1 compounds
inferred← citeshttps://doi.org/10.1007/s00044-014-0997-xopenalex-snapshot
QSAR and pharmacophore modeling of diverse aminothiazoles and aminopyridines for antimalarial potency against multidrug-resistant Plasmodium falciparum
inferred← citeshttps://doi.org/10.1007/s00044-014-1029-6openalex-snapshot
Quantitative structure activity relationship and docking studies of imidazole-based derivatives as P-glycoprotein inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-014-1045-6openalex-snapshot
QSAR studies of imidazo[4,5-b]pyridine derivatives as anticancer drugs using RASMS method
inferred← citeshttps://doi.org/10.1007/s00044-015-1362-4openalex-snapshot
Theoretical design of new indole-3-carboxamide derivatives as renin inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-015-1406-9openalex-snapshot
3D-QSAR research of curcumin derivatives
inferred← citeshttps://doi.org/10.1007/s00044-015-1496-4openalex-snapshot
Identification of structural requirements of estrogen receptor modulators using pharmacoinformatics techniques for application to estrogen therapy
inferred← citeshttps://doi.org/10.1007/s00044-016-1720-xopenalex-snapshot
QSAR modeling of bis-quinolinium and bis-isoquinolinium compounds as acetylcholine esterase inhibitors based on the Monte Carlo method—the implication for Myasthenia gravis treatment
inferred← citeshttps://doi.org/10.1007/s00044-017-1792-2openalex-snapshot
QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method
inferred← citeshttps://doi.org/10.1007/s00044-020-02654-wopenalex-snapshot
A simple model for the assessment of the agonistic activity of dibenzazepine derivatives by molecular moieties
inferred← citeshttps://doi.org/10.1007/s00044-024-03271-7openalex-snapshot
Identification of potential natural product derivatives as CK2 inhibitors based on GA-MLR QSAR modeling, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1007/s00204-015-1618-2openalex-snapshot
Toward a unifying strategy for the structure-based prediction of toxicological endpoints
inferred← citeshttps://doi.org/10.1007/s00204-022-03252-yopenalex-snapshot
Prediction reliability of QSAR models: an overview of various validation tools
inferred← citeshttps://doi.org/10.1007/s00214-025-03174-9openalex-snapshot
QSAR and machine learning-driven proposition of novel 1,3,4-oxadiazoles and structure-based studies of their antibacterial activities against Xanthomonas oryzae
inferred← citeshttps://doi.org/10.1007/s00726-014-1850-8openalex-snapshot
Quantitative sequence–activity modeling of antimicrobial hexapeptides using a segmented principal component strategy: an approach to describe and predict activities of peptide drugs containing l/d and unnatural residues
inferred← citeshttps://doi.org/10.1007/s00894-012-1392-5openalex-snapshot
In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools
inferred← citeshttps://doi.org/10.1007/s00894-014-2080-4openalex-snapshot
Discovery of novel urokinase plasminogen activator (uPA) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis
inferred← citeshttps://doi.org/10.1007/s00894-016-3156-0openalex-snapshot
Acute aquatic toxicity of organic solvents modeled by QSARs
inferred← citeshttps://doi.org/10.1007/s00894-026-06923-0openalex-snapshot
Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations
inferred← citeshttps://doi.org/10.1007/s10337-012-2374-6openalex-snapshot
Quantitative Structure–Retention Relationships as Useful Tool to Characterize Chromatographic Systems and Their Potential to Simulate Biological Processes
inferred← citeshttps://doi.org/10.1007/s10593-024-03367-3openalex-snapshot
Computational structure – biological activity and retrosynthesis investigations of 1,2,3-triazole-quinoline hybrid molecules as potential respiratory virus inhibitors
inferred← citeshttps://doi.org/10.1007/s10953-017-0568-0openalex-snapshot
Investigation and Modeling of the Solubility of Anthracene in Organic Phases
inferred← citeshttps://doi.org/10.1007/s10973-019-08774-9openalex-snapshot
Prediction of the auto-ignition temperature of binary liquid mixtures based on the quantitative structure–property relationship approach
inferred← citeshttps://doi.org/10.1007/s10973-021-10846-8openalex-snapshot
Simple method to assess autoignition temperature of organic ether compounds with high reliability for process safety
inferred← citeshttps://doi.org/10.1007/s11030-012-9415-9openalex-snapshot
Reliably assessing prediction reliability for high dimensional QSAR data
inferred← citeshttps://doi.org/10.1007/s11030-016-9688-5openalex-snapshot
Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds
inferred← citeshttps://doi.org/10.1007/s11030-016-9696-5openalex-snapshot
Discovery of potent NEK2 inhibitors as potential anticancer agents using structure-based exploration of NEK2 pharmacophoric space coupled with QSAR analyses
inferred← citeshttps://doi.org/10.1007/s11030-018-9825-4openalex-snapshot
Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling
inferred← citeshttps://doi.org/10.1007/s11030-021-10254-yopenalex-snapshot
2D-QSAR modeling and two-fold classification of 1,2,4-triazole derivatives for antitubercular potency against the dormant stage of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1007/s11030-022-10495-5openalex-snapshot
A novel approach for assessment of antitrypanosomal activity of sesquiterpene lactones through additive and non-additive molecular structure parameters
inferred← citeshttps://doi.org/10.1007/s11051-016-3429-7openalex-snapshot
Application of ligand- and receptor-based approaches for prediction of the HIV-RT inhibitory activity of fullerene derivatives
inferred← citeshttps://doi.org/10.1007/s11095-015-1720-4openalex-snapshot
Modeling and Prediction of Solvent Effect on Human Skin Permeability using Support Vector Regression and Random Forest
inferred← citeshttps://doi.org/10.1007/s11172-020-2948-7openalex-snapshot
Determination of the chain termination rate constants of the radical chain oxidation of organic compounds on antioxidant molecules by the QSPR method
inferred← citeshttps://doi.org/10.1007/s11224-012-0080-5openalex-snapshot
QSPR with extended topochemical atom (ETA) indices. 4. Modeling aqueous solubility of drug like molecules and agrochemicals following OECD guidelines
inferred← citeshttps://doi.org/10.1007/s11224-013-0380-4openalex-snapshot
Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method
inferred← citeshttps://doi.org/10.1007/s11224-015-0636-2openalex-snapshot
QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method
inferred← citeshttps://doi.org/10.1007/s11224-016-0776-zopenalex-snapshot
Monte Carlo-based QSAR modeling of dimeric pyridinium compounds and drug design of new potent acetylcholine esterase inhibitors for potential therapy of myasthenia gravis
inferred← citeshttps://doi.org/10.1007/s11224-017-0933-zopenalex-snapshot
An integrated ligand-based modelling approach to explore the structure-property relationships of influenza endonuclease inhibitors
inferred← citeshttps://doi.org/10.1007/s11224-017-1041-9openalex-snapshot
QSAR study of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists based on the Monte Carlo method
inferred← citeshttps://doi.org/10.1007/s11224-017-1051-7openalex-snapshot
QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria
inferred← citeshttps://doi.org/10.1007/s11224-018-1178-1openalex-snapshot
A combination of molecular docking, receptor-guided QSAR, and molecular dynamics simulation studies of S-trityl-l-cysteine analogues as kinesin Eg5 inhibitors
inferred← citeshttps://doi.org/10.1007/s11224-019-01376-zopenalex-snapshot
Application of multilayered strategy for variable selection in QSAR modeling of PET and SPECT imaging agents as diagnostic agents for Alzheimer’s disease
inferred← citeshttps://doi.org/10.1007/s11224-020-01583-zopenalex-snapshot
New molecular insights into dual inhibitors of tankyrase as Wnt signaling antagonists: 3D-QSAR studies on 4H-1,2,4-triazole derivatives for the design of novel anticancer agents
inferred← citeshttps://doi.org/10.1007/s11224-020-01629-2openalex-snapshot
Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking
inferred← citeshttps://doi.org/10.1007/s11224-021-01734-wopenalex-snapshot
QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling
inferred← citeshttps://doi.org/10.1007/s11224-021-01810-1openalex-snapshot
3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity
inferred← citeshttps://doi.org/10.1007/s11224-022-02111-xopenalex-snapshot
QSAR, molecular docking, and molecular dynamics simulation–based design of novel anti-cancer drugs targeting thioredoxin reductase enzyme
inferred← citeshttps://doi.org/10.1007/s11356-013-2247-zopenalex-snapshot
Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool “PaDEL-Descriptor”
inferred← citeshttps://doi.org/10.1007/s11356-014-3566-4openalex-snapshot
Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides
inferred← citeshttps://doi.org/10.1007/s11356-014-3845-0openalex-snapshot
Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity
inferred← citeshttps://doi.org/10.1007/s11356-014-3977-2openalex-snapshot
QSAR as a random event: a case of NOAEL
inferred← citeshttps://doi.org/10.1007/s11356-019-07046-1openalex-snapshot
Norm index for predicting the rate constants of organic contaminants oxygenated with sulfate radical
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/s11356-024-33261-6openalex-snapshot
Chemometric modeling of pharmaceuticals for partitioning between sludge and aqueous phase during the wastewater treatment process
inferred← citeshttps://doi.org/10.1007/s11356-024-34800-xopenalex-snapshot
A novel procedure for selection of molecular descriptors: QSAR model for mutagenicity of nitroaromatic compounds
inferred← citeshttps://doi.org/10.1007/s11694-021-00946-2openalex-snapshot
Multivariate analysis of physico-chemical, bioactive, microbial and spectral data characterisation of Algerian honey
inferred← citeshttps://doi.org/10.1007/s13369-014-1223-3openalex-snapshot
A New QSPR Model for Predicting the Densities of Ionic Liquids
inferred← citeshttps://doi.org/10.1007/s13762-024-05590-zopenalex-snapshot
Novel green sorbent Aerva Javanica for dyes remediation from aqueous media and future prediction through QSPR modeling
inferred← citeshttps://doi.org/10.1007/s40005-015-0194-zopenalex-snapshot
Prediction of permeability of drug-like compounds across polydimethylsiloxane membranes by machine learning methods
inferred← citeshttps://doi.org/10.1007/s40203-025-00424-3openalex-snapshot
Computer-aided design process of possible antisickling agents using molecular docking, pharmacokinetic assessment, homology modeling, and molecular dynamic studies targeting Hba protein
inferred← citeshttps://doi.org/10.1007/s42250-021-00250-yopenalex-snapshot
In Silico Design, Drug-Likeness and ADMET Properties Estimation of Some Substituted Thienopyrimidines as HCV NS3/4A Protease Inhibitors
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/b978-0-12-801559-9.00008-9openalex-snapshot
Impact of Artificial Neural Networks in QSAR and Computational Modeling
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/j.aca.2015.01.050openalex-snapshot
Development of models for prediction of the antioxidant activity of derivatives of natural compounds
inferred← citeshttps://doi.org/10.1016/j.aca.2017.09.041openalex-snapshot
Chemometric-assisted method development in hydrophilic interaction liquid chromatography: A review
inferred← citeshttps://doi.org/10.1016/j.addr.2015.03.011openalex-snapshot
In vitro, in silico and integrated strategies for the estimation of plasma protein binding. A review
inferred← citeshttps://doi.org/10.1016/j.aquatox.2025.107235openalex-snapshot
Developing predictive models for assessing LC of organic contaminants in Gammarus species using interpretable structural parameters
inferred← citeshttps://doi.org/10.1016/j.arabjc.2014.11.047openalex-snapshot
QSAR study on 4-alkynyldihydrocinnamic acid analogs as free fatty acid receptor 1 agonists and antidiabetic agents: Rationales to improve activity
inferred← citeshttps://doi.org/10.1016/j.arabjc.2023.105193openalex-snapshot
Design of novel anti-cancer agents targeting COX-2 inhibitors based on computational studies
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.103964openalex-snapshot
3-Arylcoumarins as highly potent and selective monoamine oxidase B inhibitors: Which chemical features matter?
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.biosystems.2013.04.003openalex-snapshot
Insight into the binding mode and the structural features of the pyrimidine derivatives as human A2A adenosine receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.biosystems.2013.07.005openalex-snapshot
First report on exploring structural requirements of alpha and beta thymidine analogs for PfTMPK inhibitory activity using in silico studies
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.01.055openalex-snapshot
QSAR model as a random event: A case of rat toxicity
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.10.089openalex-snapshot
Computational design and chemometric QSAR modeling of Plasmodium falciparum carbonic anhydrase inhibitors
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.cej.2017.09.065openalex-snapshot
Characteristics and difference of oxidation and coagulation mechanisms for the removal of organic compounds by quantum parameter analysis
inferred← citeshttps://doi.org/10.1016/j.cej.2018.07.167openalex-snapshot
Quantitative-Structure-Activity-Relationship (QSAR) models for the reaction rate and temperature of nitrogenous organic compounds in supercritical water oxidation (SCWO)
inferred← citeshttps://doi.org/10.1016/j.ceja.2026.101191openalex-snapshot
Physically interpretable prediction of polymer dielectric constants for accelerated material screening in energy storage systems
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.2013.04.008openalex-snapshot
Evaluation and refinement of the property prediction stage of the targeted QSPR method for 15 constant properties and 80 groups of compounds
inferred← citeshttps://doi.org/10.1016/j.ces.2013.07.007openalex-snapshot
A “non-linear” quantitative structure–property relationship for the prediction of electrical conductivity of ionic liquids
inferred← citeshttps://doi.org/10.1016/j.ces.2020.115540openalex-snapshot
QSPR models for the properties of ionic liquids at variable temperatures based on norm descriptors
inferred← citeshttps://doi.org/10.1016/j.ces.2020.116326openalex-snapshot
Evaluating the properties of ionic liquid at variable temperatures and pressures by quantitative structure–property relationship (QSPR)
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.2012.10.001openalex-snapshot
CORAL: Models of toxicity of binary mixtures
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.03.005openalex-snapshot
aug-MIA-QSPR modelling of the toxicities of anilines and phenols to Vibrio fischeri and Pseudokirchneriella subcapitata
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.07.003openalex-snapshot
Quantitative structure-chemiluminescence intensity relationships of 4-substituted phenols acting as luminol signal enhancers
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.07.007openalex-snapshot
“NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.01.008openalex-snapshot
Be aware of error measures. Further studies on validation of predictive QSAR models
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.02.008openalex-snapshot
Simplified molecular input line entry system-based descriptors in QSAR modeling for HIV-protease inhibitors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2022.104500openalex-snapshot
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index
inferred← citeshttps://doi.org/10.1016/j.chemolab.2022.104734openalex-snapshot
Multi-target QSAR modeling for the identification of novel inhibitors against Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.chemolab.2023.105021openalex-snapshot
Extended atom-based and bond-based group contribution descriptor and its application to melting point prediction of energetic compounds
inferred← citeshttps://doi.org/10.1016/j.chemolab.2023.105049openalex-snapshot
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.chemolab.2024.105168openalex-snapshot
Enhancing Hansen Solubility Predictions with Molecular and Graph-Based Approaches
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.2012.10.065openalex-snapshot
Prediction of the baseline toxicity of non-polar narcotic chemical mixtures by QSAR approach
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.03.012openalex-snapshot
QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells
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.2013.09.089openalex-snapshot
Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2014.04.002openalex-snapshot
Quantitative structure–activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity
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.2015.09.086openalex-snapshot
QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO2 nanoparticles
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.02.108openalex-snapshot
Correlating toxicological effects of ionic liquids on Daphnia magna with in silico calculated linear free energy relationship descriptors
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2017.06.027openalex-snapshot
Statistical equivalence of prediction models of the soil sorption coefficient obtained using different log P algorithms
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2017.12.091openalex-snapshot
QSAR models for describing the toxicological effects of ILs against Staphylococcus aureus based on norm indexes
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2018.02.147openalex-snapshot
QSAR models for describing the toxicological effects of ILs against Candida albicans based on norm indexes
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2019.04.124openalex-snapshot
Exploring QSPR modeling for adsorption of hazardous synthetic organic chemicals (SOCs) by SWCNTs
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2019.05.065openalex-snapshot
In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2020.126508openalex-snapshot
Exploring QSAR models for assessment of acute fish toxicity of environmental transformation products of pesticides (ETPPs)
inferred← citeshttps://doi.org/10.1016/j.chemphys.2026.113495openalex-snapshot
Machine learning, molecular dynamics, and QM/MM free energy calculations reveal the potential of repositioned compounds as 5-HT1A agonists for ASD
inferred← citeshttps://doi.org/10.1016/j.chroma.2022.462967openalex-snapshot
Amalgamation of comparative protein modeling with quantitative structure-retention relationship for prediction of the chromatographic behavior of peptides
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2013.03.020openalex-snapshot
A chemometrics approach to predict the dispersibility of graphene in various liquid phases using theoretical descriptors and solvent empirical parameters
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.2018.03.007openalex-snapshot
In silico modelling of azole derivatives with tyrosinase inhibition ability: Application of the models for activity prediction of new compounds
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.02.005openalex-snapshot
Discovery of potent IRAK-4 inhibitors as potential anti-inflammatory and anticancer agents using structure-based exploration of IRAK-4 pharmacophoric space coupled with QSAR analyses
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2020.107318openalex-snapshot
In silico development of anesthetics based on barbiturate and thiobarbiturate inhibition of GABAA
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.2022.105640openalex-snapshot
Simple method for assessment of activities of thrombin inhibitors through their molecular structure parameters
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.comtox.2024.100315openalex-snapshot
Assessment of abiotic reduction rates of organic compounds by interpretable structural factors and experimental conditions in anoxic water environments
inferred← citeshttps://doi.org/10.1016/j.comtox.2026.100458openalex-snapshot
Enhanced QNAR predictions of nanoparticle properties and bioactivities via quasi-SMILES and Monte Carlo optimization
inferred← citeshttps://doi.org/10.1016/j.cplett.2022.140088openalex-snapshot
QSPR models for the critical temperature and pressure of cycloalkanes
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.142249openalex-snapshot
On some strange model for the impact sensitivity of nitro compounds obtained with Monte Carlo method
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.2012.11.016openalex-snapshot
Correlation between TCDD acute toxicity and aryl hydrocarbon receptor structure for different mammals
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2013.11.019openalex-snapshot
3D-QSAR studies on the toxicity of substituted benzenes to Tetrahymena pyriformis: CoMFA, CoMSIA and VolSurf approaches
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.2014.07.005openalex-snapshot
Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2015.12.033openalex-snapshot
Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2019.04.035openalex-snapshot
QSAR modelling study of the bioconcentration factor and toxicity of organic compounds to aquatic organisms using machine learning and ensemble methods
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2020.110946openalex-snapshot
Norm index-based QSAR models for acute toxicity of organic compounds toward zebrafish embryo
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.ejmech.2013.01.005openalex-snapshot
Introducing new dimensions in MIA-QSAR: A case for chemokine receptor inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.10.029openalex-snapshot
Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular compounds
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.04.077openalex-snapshot
Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity
inferred← citeshttps://doi.org/10.1016/j.ejps.2014.03.007openalex-snapshot
Is regression through origin useful in external validation of QSAR models?
inferred← citeshttps://doi.org/10.1016/j.ejps.2014.05.019openalex-snapshot
The rm2 metrics and regression through origin approach: Reliable and useful validation tools for predictive QSAR models (Commentary on ‘Is regression through origin useful in external validation of QSAR models?’)
inferred← citeshttps://doi.org/10.1016/j.engstruct.2018.03.037openalex-snapshot
Performance assessment of existing models to predict brittle failure modes of steel-to-timber connections loaded parallel-to-grain with dowel-type fasteners
inferred← citeshttps://doi.org/10.1016/j.envint.2018.10.037openalex-snapshot
QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach
inferred← citeshttps://doi.org/10.1016/j.envres.2020.110363openalex-snapshot
Quantitative structure–property relationships for the calculation of the soil adsorption coefficient using machine learning algorithms with calculated chemical properties from open-source software
inferred← citeshttps://doi.org/10.1016/j.envres.2022.113984openalex-snapshot
Prediction of acute toxicity of pesticides for Americamysis bahia using linear and nonlinear QSTR modelling approaches
inferred← citeshttps://doi.org/10.1016/j.fct.2014.03.035openalex-snapshot
Predicting the bioconcentration factor of highly hydrophobic organic chemicals
inferred← citeshttps://doi.org/10.1016/j.fct.2017.03.043openalex-snapshot
Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules
inferred← citeshttps://doi.org/10.1016/j.fluid.2016.06.051openalex-snapshot
New method for assessment of melting points of organic azides using their molecular structures
inferred← citeshttps://doi.org/10.1016/j.fluid.2017.05.006openalex-snapshot
Predicting heat capacity of gas for diverse organic compounds at different temperatures
inferred← citeshttps://doi.org/10.1016/j.fluid.2019.112260openalex-snapshot
Prediction of ionic liquids heat capacity at variable temperatures based on the norm indexes
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