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Molecular quantum similarity using conceptual DFT descriptors

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Toward a global maximization of the molecular similarity function: Superposition of two molecules
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Molecular quantum similarity measures as an alternative to log P values in QSAR studies
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The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions
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Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
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Molecular Quantum Similarity: Theory and Applications
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TGSA: A molecular superposition program based on topo-geometrical considerations
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Semiempirical Molecular Orbital Methods
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Molecular Electronic‐Structure Theory
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Linear notations and molecular graph similarity
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Theoretical investigation into the potential of halogenated methanes to undergo reductive metabolism
inferredcites →https://doi.org/10.1002/jps.2600760325openalex-snapshot
Molecular Connectivity in Structure–activity Analysis
inferredcites →https://doi.org/10.1002/qsar.19970160605openalex-snapshot
Structure‐Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices
inferredcites →https://doi.org/10.1002/qua.20329openalex-snapshot
Density functional theory and quantum similarity
inferredcites →https://doi.org/10.1002/qua.560170612openalex-snapshot
How similar is a molecule to another? An electron density measure of similarity between two molecular structures
inferredcites →https://doi.org/10.1002/qua.560320814openalex-snapshot
Molecular similarity based on electrostatic potential and electric field
inferredcites →https://doi.org/10.1007/3-540-58671-7_5openalex-snapshot
Similarity in chemistry: Past, present and future
inferredcites →https://doi.org/10.1007/3-540-58671-7_6openalex-snapshot
Foundations and recent developments on molecular quantum similarity
inferredcites →https://doi.org/10.1007/978-3-642-57273-9_1openalex-snapshot
Introduction
inferredcites →https://doi.org/10.1007/978-3-662-10421-7_59openalex-snapshot
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
inferredcites →https://doi.org/10.1007/978-94-009-9027-2_2openalex-snapshot
Density Functional Theory of Atoms and Molecules
inferredcites →https://doi.org/10.1007/bf01165130openalex-snapshot
On quantum molecular similarity measures (QMSM) and indices (QMSI)
inferredcites →https://doi.org/10.1007/s002149900093openalex-snapshot
Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity"
inferredcites →https://doi.org/10.1016/0009-2614(72)85099-1openalex-snapshot
Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons
inferredcites →https://doi.org/10.1016/j.theochem.2005.02.012openalex-snapshot
Molecular quantum similarity of enantiomers of amino acids: a case study
inferredcites →https://doi.org/10.1016/s0009-2614(98)00936-1openalex-snapshot
The use of density functional theory-based reactivity descriptors in molecular similarity calculations
inferredcites →https://doi.org/10.1016/s0166-1280(00)00363-8openalex-snapshot
Quantum mechanical origin of QSAR: theory and applications
inferredcites →https://doi.org/10.1016/s0166-1280(98)00155-9openalex-snapshot
A general survey of molecular quantum similarity
inferredcites →https://doi.org/10.1016/s1359-6446(04)03071-5openalex-snapshot
Computational Medicinal Chemistry for Drug Discovery
inferredcites →https://doi.org/10.1016/s1873-9776(96)80004-6openalex-snapshot
Quantum molecular similarity measures
inferredcites →https://doi.org/10.1021/ar010048xopenalex-snapshot
Molecular Quantum Similarity and the Fundamentals of QSAR
inferredcites →https://doi.org/10.1021/ci00015a005openalex-snapshot
Counts of all walks as atomic and molecular descriptors
inferredcites →https://doi.org/10.1021/ci025602bopenalex-snapshot
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms
inferredcites →https://doi.org/10.1021/ci0340153openalex-snapshot
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry
inferredcites →https://doi.org/10.1021/ci60017a009openalex-snapshot
Graph Theoretical Approach to Recognition of Structural Similarity in Molecules
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/ci980410vopenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family
inferredcites →https://doi.org/10.1021/cr990029popenalex-snapshot
Conceptual Density Functional Theory
inferredcites →https://doi.org/10.1021/j100096a001openalex-snapshot
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
inferredcites →https://doi.org/10.1021/j100238a023openalex-snapshot
Some remarks on the density functional theory of few-electron systems
inferredcites →https://doi.org/10.1021/ja00134a023openalex-snapshot
Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
inferredcites →https://doi.org/10.1021/ja00326a036openalex-snapshot
Density functional approach to the frontier-electron theory of chemical reactivity
inferredcites →https://doi.org/10.1021/ja00856a001openalex-snapshot
Characterization of molecular branching
inferredcites →https://doi.org/10.1021/ja01193a005openalex-snapshot
Structural Determination of Paraffin Boiling Points
inferredcites →https://doi.org/10.1021/jm9910728openalex-snapshot
Simple Linear QSAR Models Based on Quantum Similarity Measures
inferredcites →https://doi.org/10.1021/jp011441nopenalex-snapshot
Systematic Study of the Quality of Various Quantum Similarity Descriptors. Use of the Autocorrelation Function and Principal Component Analysis
inferredcites →https://doi.org/10.1021/jp035930uopenalex-snapshot
Similarity and Chirality: Quantum Chemical Study of Dissimilarity of Enantiomers
inferredcites →https://doi.org/10.1023/a:1008059505361openalex-snapshot
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
inferredcites →https://doi.org/10.1023/a:1020784004649openalex-snapshot
A General Analysis of Field-Based Molecular Similarity Indices
inferredcites →https://doi.org/10.1023/b:jomc.0000038793.21806.65openalex-snapshot
A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions
inferredcites →https://doi.org/10.1063/1.1729856openalex-snapshot
On the importance of the “density per particle” (shape function) in the density functional theory
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1073/pnas.040539297openalex-snapshot
Density per particle as a descriptor of Coulombic systems
inferredcites →https://doi.org/10.1073/pnas.82.20.6723openalex-snapshot
Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.
inferredcites →https://doi.org/10.1080/10629369908033223openalex-snapshot
Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships
inferredcites →https://doi.org/10.1093/oso/9780195092769.001.0001openalex-snapshot
Density-Functional Theory of Atoms and Molecules
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevlett.49.1691openalex-snapshot
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
inferredcites →https://doi.org/10.1147/rd.255.0793openalex-snapshot
Electronic Structure Theory
inferredcites →https://doi.org/10.1201/9780203913390openalex-snapshot
Computational Medicinal Chemistry for Drug Discovery
inferredcites →https://doi.org/10.1201/9780203913390-19openalex-snapshot
Quantum Similarity and Quantitative Structure–Activity Relationships
inferredcites →https://doi.org/10.1201/9780203913390.ch22openalex-snapshot
3D QSAR Modeling in Drug Design
inferredcites →https://doi.org/10.1246/bcsj.44.2332openalex-snapshot
Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Quantum‐Chemical Descriptors in QSAR/QSPR Modeling: Achievements, Perspectives and Trends
inferred← citeshttps://doi.org/10.1002/jcc.21177openalex-snapshot
Conceptual DFT properties‐based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme
inferred← citeshttps://doi.org/10.1002/jcc.21510openalex-snapshot
Commentaries on quantum similarity (1): Density gradient quantum similarity
inferred← citeshttps://doi.org/10.1002/jcc.25376openalex-snapshot
Efficient algorithm for expanding theoretical electron densities in canterakis–zernike functions
inferred← citeshttps://doi.org/10.1002/qua.26517openalex-snapshot
Generalized quantum similarity index: An application to pseudoharmonic oscillator with isospectral potentials in 3D
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_440openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-020-02708-7openalex-snapshot
Molecular fingerprints based on Jacobi expansions of electron densities
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New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function
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Topological model to quantify the global reactivity indexes as local in Diels–Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
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Molecular alignment as a penalized permutation Procrustes problem
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On the impossibility of unambiguously selecting the best model for fitting data
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Q-rényi’s divergence as a possible chemical similarity criterion
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Synthesis, Crystal and DFT studies of Zn/Co complexes of Dehydroacetic acid using ligand exchange approach
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Chemical modification of Ca-intercalated organo-complex and its derivatives for energy application: A DFT study
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LCAO MO first order density functions: Partition in monocentric and bicentric terms, reciprocal MO spaces, invariant transformations and Euclidian atomic populations
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Quantum similarity of isosteres coordinate versus momentum space and influence of alignment
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00370openalex-snapshot
An Orbital-Overlap Complement to Ligand and Binding Site Electrostatic Potential Maps
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.9b00131openalex-snapshot
Physicochemical Properties and Complexity of Amino Acids beyond Our Biosphere: Analysis of the Isoleucine Group from Meteorites
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An efficient and accurate molecular alignment and docking technique using ab initio quality scoring
inferred← citeshttps://doi.org/10.1088/0965-0393/22/2/025009openalex-snapshot
Nanocrystal energetics via quantum similarity measures
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Comparison of the utility of the shape function and electron density for predicting periodic properties: Atomic ionization potentials
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Dependence of the protonation constants of organic compounds on their molecular volume
inferred← citeshttps://doi.org/10.1155/2014/239845openalex-snapshot
Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors
inferred← citeshttps://doi.org/10.1155/2014/624891openalex-snapshot
Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory
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Molecular Quantum Similarity
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Molecular Quantum Similarity
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