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Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Chemical Constitution and Biological Activity
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Evolutionary variable selection in regression and PLS analyses
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Chemometric Methods in Molecular Design
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Advanced Computer‐Assisted Techniques in Drug Discovery
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QSAR: Hansch Analysis and Related Approaches
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Molecular Connectivity in Structure–activity Analysis
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Chiral chromatography and multivariate quantitative structure-property relationships of benzimidazole sulphoxides
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QSAR: Hansch analysis and related approaches
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The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors
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Quantitative Structure-Activity Relationships in Carboquinones and Benzodiazepines Using Counter-Propagation Neural Networks
inferredcites →https://doi.org/10.1021/ci950204copenalex-snapshot
Neural Network Studies. 2. Variable Selection
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Neural Network Studies. 3. Variable Selection in the Cascade-Correlation Learning Architecture
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inferredcites →https://doi.org/10.1021/cr9400976openalex-snapshot
Comparative QSAR: Toward a Deeper Understanding of Chemicobiological Interactions
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/j100056a021openalex-snapshot
Molecular connectivity descriptors of the physicochemical properties of the .alpha.-amino acids
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Molecular connectivity model for determination of physicochemical properties of .alpha.-amino acids
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QSPR: the correlation and quantitative prediction of chemical and physical properties from structure
inferredcites →https://doi.org/10.1080/10629369708039124openalex-snapshot
New Developments in QSPR/QSAR Modeling Based on Topological Indices
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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General Linearized Biexponential Model for QSAR Data Showing Bilinear-Type Distribution
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Nonlinear Quantitative Structure-Property Relationship Modeling of Skin Permeation Coefficient
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Antioxidant QSAR Modeling as Exemplified on Polyphenols
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Biological Activity and Toxicity: A Conceptual DFT Approach
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Some Properties and Applications of Harary Index
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Topological estimation of cytotoxic activity of some anti-HIV agents: HEPT analogues
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Bond dissociation enthalpies calculated by the PM3 method confirm activity cliffs in radical scavenging of flavonoids
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Quantitative structure-retention relationship study of the gas chromatographic retention indices of saturated esters on different stationary phases using novel topological indices
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QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient
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QSAR modeling of anti-invasive activity of organic compounds using structural descriptors
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QSAR of the free radical scavenging potency of selected hydroxybenzoic acids and simple phenolics
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RETRACTED: Development of a simple QSAR model for reliable evaluation of acetylcholinesterase inhibitor potency
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Changes in electronic structures of flavonoids upon electrochemical oxidation and a theoretical model for the estimation of the first oxidation potential
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QSAR studies on anti-apoptotic Bcl-2 protein inhibitors
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QSAR based modeling of inhibitory activity of alkenyldiarylmethane derivatives
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Use of connectivity index and simple topological parameters for estimating the inhibition potency of acetylcholinesterase
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A model to estimate stability constants of amino acid chelates with Cu(II) and Ni(II) at different ionic strengths
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Empirical model for the stability constants of acetate mono-complexes with La3+, Nd3+, Gd3+, and Yb3+ at different temperatures and ionic strengths
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A model for the estimation of oxidation potentials of polyphenols
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Electrochemical oxidation of flavonoids: PM6 and DFT for elucidating electronic changes and modelling oxidation potential
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Electrochemical oxidation of flavonoids: PM6 and DFT for elucidating electronic changes and modelling oxidation potential (part II)
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The relationship between the first oxidation potential and changes in electronic structures upon the electrochemical oxidation of flavonoids: Approach to O-glycosyl, galloyl and methoxy substituents
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Estimation of stability of coordination compounds by using topological indices
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Estimation of stability constants of copper(II) chelates with triamines and their mixed complexes with amino acids by using topological indices and the overlapping spheres method
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Estimation of stability constants of copper(II) and nickel(II) chelates with dipeptides by using topological indices
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Chemometric methods for description and analysis of membrane phenomena. I. Effect of organic solvent on pertraction of benzoic acid
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A comprehensive evaluation of novel oximes in creation of butyrylcholinesterase-based nerve agent bioscavengers
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Comparison of different methods for variable selection
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Growing neural networks for a multivariate calibration and variable selection of time-resolved measurements
inferred← citeshttps://doi.org/10.1016/s0097-8485(01)00111-5openalex-snapshot
Novel atom-type AI indices for QSPR studies of alcohols
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Application of novel atom-type AI topological indices to QSPR studies of alkanes
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A comparative QSAR study of benzamidines complement–inhibitory activity and benzene derivatives acute toxicity
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Application of novel atom-type AI topological indices in the structure–property correlations
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Artificial neural networks and genetic algorithms in QSAR
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Genetic algorithms and neural networks for the quantitative analysis of ternary mixtures using surface plasmon resonance
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Applying genetic algorithms and neural networks to chemometric problems
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QSAR study on inhibition of brain 3-hydroxy-anthranilic acid dioxygenase (3-HAO): A molecular connectivity approach
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QSAR study on toxicity to aqueous organisms using the PI index
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Study on quantitative structure–toxicity relationships of benzene derivatives acting by narcosis
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QSAR study on competition binding of rodenticides (PATs) to H1 receptor in rat and guinea pig brain
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QSAR studies on biological activity of piritrexim analogues against pc DHFR
inferred← citeshttps://doi.org/10.1016/s0968-0896(02)00167-0openalex-snapshot
Quantitative structure–Activity relationship studies on 5-phenyl-3-ureido-1,5-benzodiazepine as cholecystokinin-A receptor antagonists
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Use of the PI Index in Predicting Toxicity of Nitrobenzene Derivatives
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Predicting Skin Permeability by Means of Computational Approaches: Reliability and Caveats in Pharmaceutical Studies
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Retrospective Analysis of an Experimental High-Throughput Screening Data Set by Recursive Partitioning
inferred← citeshttps://doi.org/10.1021/ci010291aopenalex-snapshot
Toward an Optimal Procedure for Variable Selection and QSAR Model Building
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Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm
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Melting Point Prediction Employing k -Nearest Neighbor Algorithms and Genetic Parameter Optimization
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Structurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical Properties
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Quantitative Structure-Retention Relationships for Gas Chromatographic Retention Indices of Alkylbenzenes with Molecular Graph Descriptors
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inferred← citeshttps://doi.org/10.1080/1062936021000058773openalex-snapshot
Fuzzy structure-activity relationships
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Can molecular similarity-activity models for intravenous general anaesthetics help explain their mechanism of action?
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inferred← citeshttps://doi.org/10.1201/b12066-157openalex-snapshot
Data Visualization of Multivariate (Non)Linear Regression Ensembles in QSAR/QSPR
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Statistical Space for Multivariate Correlations
inferred← citeshttps://doi.org/10.1246/bcsj.20120295openalex-snapshot
Theoretical Model for the Carboxylic Group Acidity Constant Based on Connectivity Index 3χv
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A new, simplified model for the estimation of polyphenol oxidation potentials based on the number of OH groups
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inferred← citeshttps://doi.org/10.2174/1389557520666200204121806openalex-snapshot
Medicinal Chemistry Meets Electrochemistry: Redox Potential in the Role of Endpoint or Molecular Descriptor in QSAR/QSPR
inferred← citeshttps://doi.org/10.2174/1568026023392922openalex-snapshot
The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors
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Comparison of Two Methods for the Estimation of Stability of Copper(II) Bis-Complexes with Aromatic Ligands Relevant to Alzheimer’s Disease
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The relationship between antioxidant activity, first electrochemical oxidation potential, and spin population of flavonoid radicals
inferred← citeshttps://doi.org/10.2478/aiht-2023-74-3721openalex-snapshot
Estimating flavonoid oxidation potentials: mechanisms and charge-related regression models
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Stability prediction of Cu2+, Ni2+ and Zn2+ N-salicylidene-aminoacidato complexes by models based on connectivity index 3 χ v
inferred← citeshttps://doi.org/10.3390/91201148openalex-snapshot
Self-organizing Neural Networks for Modeling Robust 3D and 4D QSAR: Application to Dihydrofolate Reductase Inhibitors
inferred← citeshttps://doi.org/10.3390/91201208openalex-snapshot
On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons
inferred← citeshttps://doi.org/10.3390/ijms10031193openalex-snapshot
Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity
inferred← citeshttps://doi.org/10.3390/molecules16021103openalex-snapshot
Irving-Williams Order in the Framework of Connectivity Index 3χv Enables Simultaneous Prediction of Stability Constants of Bivalent Transition Metal Complexes
inferred← citeshttps://doi.org/10.3390/molecules27206894openalex-snapshot
Evaluation of the Key Structural Features of Various Butyrylcholinesterase Inhibitors Using Simple Molecular Descriptors
inferred← citeshttps://doi.org/10.4018/978-1-4666-4010-8.ch005openalex-snapshot
Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds
inferred← citeshttps://doi.org/10.4018/978-1-4666-8136-1.ch004openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/978-1-5225-1762-7.ch058openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/978-1-60960-860-6.ch001openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/ijcce.2011010105openalex-snapshot
Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds
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Application of Changes in Atomic Charges Resulting from Different Electrochemical Oxidation Mechanisms for the Estimation of the First Oxidation Potential of Flavonoids
inferred← citeshttps://doi.org/10.5562/cca2996openalex-snapshot
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inferred← citeshttps://doi.org/10.5562/cca3167openalex-snapshot
Professor Nenad Trinajstić - a Strong Supporter of Young Researchers
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Estimation of Random Accuracy and its Use in Validation of Predictive Quality of Classification Models within Predictive Challenges
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