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Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Statistical Factor Analysis and Related Methods
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Handbook of Molecular Descriptors
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Genetic algorithms as a strategy for feature selection
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Generalized rank annihilation method. III: Practical implementation
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Derivation and Significance of Valence Molecular Connectivity
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Analysis of Drug Contamination from Parabens in Theophylline Olamine
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Molecular Connectivity in Structure–activity Analysis
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A Shape Index from Molecular Graphs
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A Method for Determining the Theoretical Carcinogenicity of Polycyclic Aromatic Hydrocarbons
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PCB and Related Compound Binding to the Ah Receptor(s) Theoretical Model Based on Molecular Parameters and Molecular Mechanics
inferredcites →https://doi.org/10.1002/qsar.19850040406openalex-snapshot
QSAR for Cholinesterase Inhibition by Organophosphorus Esters and CNDO/2 Calculations for Organophosphorus Ester Hydrolysis
inferredcites →https://doi.org/10.1002/qsar.19890080307openalex-snapshot
An Index of Molecular Flexibility from Kappa Shape Attributes
inferredcites →https://doi.org/10.1002/qsar.19950140503openalex-snapshot
QSAR Study of the Toxicity of Nitrobenzenes to Tetrahymena pyriformis
inferredcites →https://doi.org/10.1002/qsar.19970160203openalex-snapshot
SD‐modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors
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Novel Software Tools for Chemical Diversity
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New 3D Molecular Descriptors: The WHIM theory and QSAR Applications
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Principal Component Analysis
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Graph Theory and Molecular Orbitals
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Highly discriminating distance-based topological index
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Binding of some dioxins and dibenzofurans to the Ah receptor. A QSAR model based on comparative molecular field analysis (CoMFA)
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studies in Physical and Theoretical Chemistry
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3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs)
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The K correlation index: theory development and its application in chemometrics
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Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors
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Generalization of the Graph Center Concept, and Derived Topological Centric Indexes
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Automatic Generation of the Chemical Ringcode from a Connectivity Table
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The first general index of molecular complexity
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Selective epoxidation of olefins by molybdenum porphyrin catalyzed peroxy-bond heterolysis
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Structural Determination of Paraffin Boiling Points
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Raman Spectra of Aqueous Solutions of Potassium Thiocyanate
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Comparative molecular field analysis of polyhalogenated dibenzo-p-dioxins, dibenzofurans, and biphenyls
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Model building in structure-activity relations. Reexamination of adrenergic blocking activity of .beta.-halo-.beta.-arylalkylamines
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inferredcites →https://doi.org/10.1080/00401706.1988.10488412openalex-snapshot
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Genetic algorithms in search, optimization, and machine learning
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QSAR study of selective ligands for the thyroid hormone receptor β
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.05.034openalex-snapshot
Computational modeling tools for the design of potent antimalarial bisbenzamidines: Overcoming the antimalarial potential of pentamidine
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.06.009openalex-snapshot
QSAR studies for the inhibition of the transmembrane isozymes XII and XIV of human carbonic anhydrase with a series of sulfonamides
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.08.057openalex-snapshot
A novel QSAR model for prediction of apoptosis-inducing activity of 4-aryl-4-H-chromenes based on support vector machine
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.11.029openalex-snapshot
QSAR modeling of the rodent carcinogenicity of nitrocompounds
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.06.004openalex-snapshot
QSAR prediction of inhibition of aldose reductase for flavonoids
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.07.067openalex-snapshot
New QSPR study for the prediction of aqueous solubility of drug-like compounds
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.09.015openalex-snapshot
Anti-leishmanial and anti-trypanosomal activities of 1,4-dihydropyridines: In vitro evaluation and structure–activity relationship study
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.11.004openalex-snapshot
QSAR studies of sulfamate and sulfamide inhibitors targeting human carbonic anhydrase isozymes I, II, IX and XII
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.01.034openalex-snapshot
Synthesis, biological evaluation, and molecular docking study of novel allyl-retrochalcones as a new class of protein tyrosine phosphatase 1B inhibitors
inferred← citeshttps://doi.org/10.1016/j.carbpol.2012.02.016openalex-snapshot
A QSPR study of drug release from an arabinoxylan using ab initio optimization and neural networks
inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.01.012openalex-snapshot
Quantitative structure–retention relationships XIV
inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.11.001openalex-snapshot
A performance comparison of modern statistical techniques for molecular descriptor selection and retention prediction in chromatographic QSRR studies
inferred← citeshttps://doi.org/10.1016/j.chemolab.2007.05.001openalex-snapshot
Application of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
inferred← citeshttps://doi.org/10.1016/j.chemolab.2007.10.005openalex-snapshot
QSPR study of the Henry's Law constant for hydrocarbons
inferred← citeshttps://doi.org/10.1016/j.chemolab.2008.02.006openalex-snapshot
Linear and nonlinear QSPR models to predict refractive indices of polymers from cyclic dimer structures
inferred← citeshttps://doi.org/10.1016/j.chemolab.2009.11.002openalex-snapshot
Prediction of the acute toxicity of chemical compounds to the fathead minnow by machine learning approaches
inferred← citeshttps://doi.org/10.1016/j.chemolab.2010.10.007openalex-snapshot
Quantitative structure–spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.03.006openalex-snapshot
Prediction of Setschenow constants of organic compounds based on a 3D structure representation
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.04.011openalex-snapshot
QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.10.002openalex-snapshot
QSAR on aryl-piperazine derivatives with activity on malaria
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.03.015openalex-snapshot
Activity prediction of hepatitis C virus NS5B polymerase inhibitors of pyridazinone derivatives
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.02.003openalex-snapshot
Efficient way of designing fullerene derivatives based on simplified DFT calculations and QSPR modeling
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.03.023openalex-snapshot
Variable-selection approaches to generate QSAR models for a set of antichagasic semicarbazones and analogues
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2004.08.003openalex-snapshot
Ranking of aquatic toxicity of esters modelled by QSAR
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2005.07.002openalex-snapshot
The importance of outlier detection and training set selection for reliable environmental QSAR predictions
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2008.02.033openalex-snapshot
Quantitative structure–toxicity relationship study of lethal concentration to tadpole (Bufo vulgaris formosus) for organophosphorous pesticides
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.04.092openalex-snapshot
Measurement and ANN prediction of pH-dependent solubility of nitrogen-heterocyclic compounds
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2004.03.027openalex-snapshot
Solvent molecular descriptors on poly(d, l-lactide-co-glycolide) particle size in emulsification–diffusion process
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.08.003openalex-snapshot
QSPR study of solvent quenching of the 5D0→7F2 emission of Eu(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)3
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.06.022openalex-snapshot
Ternary classification models for predicting hormonal activities of chemicals via nuclear receptors
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138589openalex-snapshot
Discovery of ester lubricants with low coefficient of friction on material surface via machine learning
inferred← citeshttps://doi.org/10.1016/j.csr.2003.06.002openalex-snapshot
The BEAM-project: prediction and assessment of mixture toxicities in the aquatic environment
inferred← citeshttps://doi.org/10.1016/j.dyepig.2020.108915openalex-snapshot
Prediction of ozonolytic decolorization half-lives of azo dyes in a continuous-flow system using QSPR
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2006.02.005openalex-snapshot
Quantitative structure–activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2012.10.005openalex-snapshot
Elicitation of the most important structural properties of ionic liquids affecting ecotoxicity in limnic green algae; a QSAR approach
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2018.01.054openalex-snapshot
Predictive ecotoxicity of MoA 1 of organic chemicals using in silico approaches
inferred← citeshttps://doi.org/10.1016/j.ejmech.2005.04.014openalex-snapshot
GETAWAY descriptors to predicting A2A adenosine receptors agonists
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.03.036openalex-snapshot
A chemometric study of the 5-HT1A receptor affinities presented by arylpiperazine compounds
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.10.020openalex-snapshot
Radial Distribution Function descriptors for predicting affinity for vitamin D receptor
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.11.009openalex-snapshot
QSAR modeling of the interaction of flavonoids with GABA(A) receptor
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.01.003openalex-snapshot
Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.10.022openalex-snapshot
Synthesis, antimicrobial evaluation and QSAR study of some 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.010openalex-snapshot
QSAR study of isatin analogues as in vitro anti-cancer agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.05.056openalex-snapshot
Synthesis, biological activities and structure−activity relationships for new avermectin analogues
inferred← citeshttps://doi.org/10.1016/j.ejps.2012.06.021openalex-snapshot
Quantitative structure–activity relationship prediction of blood-to-brain partitioning behavior using support vector machine
inferred← citeshttps://doi.org/10.1016/j.ejps.2023.106408openalex-snapshot
Discovery of ANO1 Inhibitors based on Machine learning and molecule docking simulation approaches
inferred← citeshttps://doi.org/10.1016/j.electacta.2007.12.084openalex-snapshot
Prediction of selectivity coefficients of univalent anions for anion-selective electrode using support vector machine
inferred← citeshttps://doi.org/10.1016/j.envpol.2010.04.011openalex-snapshot
Quantitative structure–activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size
inferred← citeshttps://doi.org/10.1016/j.envsoft.2008.05.002openalex-snapshot
Fuzzy filtering for robust bioconcentration factor modelling
inferred← citeshttps://doi.org/10.1016/j.febslet.2006.12.050openalex-snapshot
QSARs and activity predicting models for competitive inhibitors of adenosine deaminase
inferred← citeshttps://doi.org/10.1016/j.fluid.2010.02.025openalex-snapshot
Prediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches
inferred← citeshttps://doi.org/10.1016/j.foodchem.2010.04.082openalex-snapshot
QSPR analyses for aminograms in food: Citrus juices and concentrates
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2011.06.003openalex-snapshot
Informatics calibration of a molecular descriptors database to predict solid dispersion potential of small molecule organic solids
inferred← citeshttps://doi.org/10.1016/j.ijrefrig.2013.12.007openalex-snapshot
Novel method for prediction of normal boiling point and enthalpy of vaporization at normal boiling point of pure refrigerants: A QSPR approach
inferred← citeshttps://doi.org/10.1016/j.jechem.2024.06.050openalex-snapshot
The prediction of donor number and acceptor number of electrolyte solvent molecules based on machine learning
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.03.003openalex-snapshot
Generation of QSAR sets with a self-organizing map
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.01.005openalex-snapshot
Prediction of cytotoxicity data (CC50) of anti-HIV 5-pheny-l-phenylamino-1H-imidazole derivatives by artificial neural network trained with Levenberg–Marquardt algorithm
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.03.002openalex-snapshot
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.03.004openalex-snapshot
QSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.03.002openalex-snapshot
QSPR studies of impact sensitivity of nitro energetic compounds using three-dimensional descriptors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107844openalex-snapshot
Drug design of new 5-HT6R antagonists aided by artificial neural networks
inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108896openalex-snapshot
QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithm
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2020.112833openalex-snapshot
Singlet oxygen generation by porphyrins and metalloporphyrins revisited: A quantitative structure-property relationship (QSPR) study
inferred← citeshttps://doi.org/10.1016/j.jscs.2014.01.010openalex-snapshot
QSAR study of ACK1 inhibitors by genetic algorithm–multiple linear regression (GA–MLR)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.06.085openalex-snapshot
Predicting adsorption of aromatic compounds by carbon nanotubes based on quantitative structure property relationship principles
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.05.056openalex-snapshot
QSAR and molecular docking studies of indole-based analogs as HIV-1 attachment inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128867openalex-snapshot
Quantitative structure-property relationship of standard enthalpies of nitrogen oxides based on a MSR and LS-SVR algorithm predictions
inferred← citeshttps://doi.org/10.1016/j.polymer.2007.07.007openalex-snapshot
Prediction of fibrinogen adsorption for biodegradable polymers: Integration of molecular dynamics and surrogate modeling
inferred← citeshttps://doi.org/10.1016/j.saa.2010.03.027openalex-snapshot
QSPR study of absorption maxima of organic dyes for dye-sensitized solar cells based on 3D descriptors
inferred← citeshttps://doi.org/10.1016/j.seppur.2023.124468openalex-snapshot
Application of selected chemometric methods to describe and predict the properties of grafted ceramic membranes
inferred← citeshttps://doi.org/10.1016/j.tca.2012.05.009openalex-snapshot
Determination of the glass transition temperature of ionic liquids: A molecular approach
inferred← citeshttps://doi.org/10.1016/j.tca.2015.01.006openalex-snapshot
Molecular based models for estimation of critical properties of pure refrigerants: Quantitative structure property relationship (QSPR) approach
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.09.026openalex-snapshot
QSPR study for estimation of acidity constants of some aromatic acids derivatives using multiple linear regression (MLR) analysis
inferred← citeshttps://doi.org/10.1016/j.tiv.2016.07.014openalex-snapshot
Consensus of classification trees for skin sensitisation hazard prediction
inferred← citeshttps://doi.org/10.1016/s0021-9673(03)00687-3openalex-snapshot
Quantitative structure–property relationship studies of migration index in microemulsion electrokinetic chromatography using artificial neural networks
inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00418-4openalex-snapshot
Application of ab initio theory for the prediction of acidity constants of some 1-hydroxy-9,10-anthraquinone derivatives using genetic neural network
inferred← citeshttps://doi.org/10.1016/s1352-2310(03)00293-0openalex-snapshot
Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors
inferred← citeshttps://doi.org/10.1021/acs.analchem.1c02348openalex-snapshot
Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c02037openalex-snapshot
Hybrid Machine Learning and Experimental Studies of Antiviral Potential of Ionic Liquids against P100, MS2, and Phi6
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00689openalex-snapshot
Development of New Methods Needs Proper Evaluation—Benchmarking Sets for Machine Learning Experiments for Class A GPCRs
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.1c00783openalex-snapshot
Interpreting the Physicochemical Meaning of a Molecular Descriptor Which Is Predictive of Amorphous Solid Dispersion Formation in Polyvinylpyrrolidone Vinyl Acetate
inferred← citeshttps://doi.org/10.1021/ci300516wopenalex-snapshot
Classifier Ensemble Based on Feature Selection and Diversity Measures for Predicting the Affinity of A2BAdenosine Receptor Antagonists
inferred← citeshttps://doi.org/10.1021/ci900115yopenalex-snapshot
Comments on the Definition of the Q 2 Parameter for QSAR Validation
inferred← citeshttps://doi.org/10.1021/cr500483ropenalex-snapshot
QSAR Studies on Hydroxamic Acids: A Fascinating Family of Chemicals with a Wide Spectrum of Activities
inferred← citeshttps://doi.org/10.1021/jf1038772openalex-snapshot
Theoretical Molecular Descriptors Relevant to the Uptake of Persistent Organic Pollutants from Soil by Zucchini. A QSAR Study
inferred← citeshttps://doi.org/10.1021/jm070110hopenalex-snapshot
C-3 Alkyl/Arylalkyl-2,3-dideoxy Hex-2-enopyranosides as Antitubercular Agents: Synthesis, Biological Evaluation, and QSAR Study
inferred← citeshttps://doi.org/10.1038/s41598-018-19669-4openalex-snapshot
Computer-aided Discovery of Peptides that Specifically Attack Bacterial Biofilms
inferred← citeshttps://doi.org/10.1038/s43588-025-00842-5openalex-snapshot
A comprehensive mapping of zeolite–template chemical space
inferred← citeshttps://doi.org/10.1039/b408967gopenalex-snapshot
Estimation of melting points of pyridinium bromide ionic liquids with decision trees and neural networks
inferred← citeshttps://doi.org/10.1039/c3gc40694fopenalex-snapshot
Quantitative structure–property relationships prediction of some physico-chemical properties of glycerol based solvents
inferred← citeshttps://doi.org/10.1039/c3ob40878gopenalex-snapshot
Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations
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/c6em00707dopenalex-snapshot
Development of a QSAR model for predicting aqueous reaction rate constants of organic chemicals with hydroxyl radicals
inferred← citeshttps://doi.org/10.1039/c6mb00744aopenalex-snapshot
The in silico identification of human bile salt export pump (ABCB11) inhibitors associated with cholestatic drug-induced liver injury
inferred← citeshttps://doi.org/10.1039/d5em00337gopenalex-snapshot
Development of prediction models on the degradation kinetics parameters of antibiotics in aquatic environments with machine learning methods
inferred← citeshttps://doi.org/10.1080/00268970902950394openalex-snapshot
Prediction of the acidic dissociation constant (pKa) of some organic compounds using linear and nonlinear QSPR methods
inferred← citeshttps://doi.org/10.1080/00319104.2012.708932openalex-snapshot
Application of QSPR for the prediction of gas to 1-octanol solvation enthalpy using support vector regression
inferred← citeshttps://doi.org/10.1080/00319104.2014.915710openalex-snapshot
QSPR prediction of gas-to-methanol solvation enthalpy of organic compounds using replacement method and support vector machine
inferred← citeshttps://doi.org/10.1080/07391102.2016.1234413openalex-snapshot
Structure-based QSAR, molecule design and bioassays of protease-activated receptor 1 inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2023.2259482openalex-snapshot
In silico identification of novel heterocyclic compounds combats Alzheimer’s disease through inhibition of butyrylcholinesterase enzymatic activity
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