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Molecular Quantum Similarity Measures from Fermi Hole Densities: Modeling Hammett Sigma Constants

https://doi.org/10.1021/ci050061m
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What this work says

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

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Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1575::aid-jcc3>3.0.co;2-gopenalex-snapshot
Molecular quantum similarity measures as an alternative to log P values in QSAR studies
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Electron pairing and chemical bonds: Bonding in hypervalent molecules from analysis of Fermi holes
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Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example
inferredcites →https://doi.org/10.1002/(sici)1099-1395(199906)12:6<447::aid-poc143>3.0.co;2-7openalex-snapshot
Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
inferredcites →https://doi.org/10.1002/0470845015openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1002/qsar.19970160105openalex-snapshot
Application of Molecular Quantum Similarity to QSAR
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.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.560320412openalex-snapshot
LCAO–MO similarity measures and taxonomy
inferredcites →https://doi.org/10.1007/3-540-58671-7_6openalex-snapshot
Foundations and recent developments on molecular quantum similarity
inferredcites →https://doi.org/10.1007/978-1-4757-3273-3_12openalex-snapshot
Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity
inferredcites →https://doi.org/10.1007/978-3-642-57273-9openalex-snapshot
Molecular Quantum Similarity in QSAR and Drug Design
inferredcites →https://doi.org/10.1007/978-94-015-8488-3openalex-snapshot
Molecular Similarity and Reactivity
inferredcites →https://doi.org/10.1007/bf00125174openalex-snapshot
Applications of momentum-space similarity
inferredcites →https://doi.org/10.1007/bf00130401openalex-snapshot
Similarity screening of molecular data sets
inferredcites →https://doi.org/10.1007/bf01164661openalex-snapshot
Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
inferredcites →https://doi.org/10.1007/bf01533071openalex-snapshot
A novel approach to molecular similarity
inferredcites →https://doi.org/10.1007/s002140000235openalex-snapshot
Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1016/0022-328x(89)85072-7openalex-snapshot
Correlation Analysis of Chemical Data
inferredcites →https://doi.org/10.1016/0166-1280(92)80094-3openalex-snapshot
Quantum molecular similarity measures and the n-dimensional representation of a molecular set: phenyldimethylthiazines
inferredcites →https://doi.org/10.1016/s0065-3276(08)60021-0openalex-snapshot
Molecular Quantum Similarity: theoretical Framework, Ordering Principles, and Visualization Techniques
inferredcites →https://doi.org/10.1016/s0166-1280(96)90925-2openalex-snapshot
Atoms in Molecules — a Quantum Theory
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/s1093-3263(97)00003-xopenalex-snapshot
A molecular field-based similarity approach to pharmacophoric pattern recognition
inferredcites →https://doi.org/10.1021/ci000160uopenalex-snapshot
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
inferredcites →https://doi.org/10.1021/ci00028a015openalex-snapshot
Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive Values
inferredcites →https://doi.org/10.1021/ci020050iopenalex-snapshot
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
inferredcites →https://doi.org/10.1021/ci9800108openalex-snapshot
Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation Study
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/ja01280a022openalex-snapshot
The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives
inferredcites →https://doi.org/10.1021/jm00004a009openalex-snapshot
Molecular Similarity Matrixes and Quantitative Structure-Activity Relationships: A Case Study with Methodological Implications
inferredcites →https://doi.org/10.1021/jm00056a002openalex-snapshot
Structure-activity relationships from molecular similarity matrices
inferredcites →https://doi.org/10.1021/jm00072a012openalex-snapshot
QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods
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:1008098215954openalex-snapshot
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors
inferredcites →https://doi.org/10.1023/a:1008136520396openalex-snapshot
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
inferredcites →https://doi.org/10.1023/a:1019160922535openalex-snapshot
Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities
inferredcites →https://doi.org/10.1023/a:1019186806180openalex-snapshot
Electron pairing and chemical bonds. Chemical structure, valences and structural similarities from the analysis of the Fermi holes
inferredcites →https://doi.org/10.1080/00268970310001632499openalex-snapshot
Structure—property relationships and momentum space quantities: Hammett σ—constants
inferredcites →https://doi.org/10.1080/10629369908033223openalex-snapshot
Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781118431740.ch8openalex-snapshot
Electron Density and Molecular Similarity
inferred← citeshttps://doi.org/10.1002/jcc.20772openalex-snapshot
Symmetry operation measures
inferred← citeshttps://doi.org/10.1002/poc.1297openalex-snapshot
Theoretical prediction of linear free energy relationships using proton nucleomers
inferred← citeshttps://doi.org/10.1007/s00894-024-06070-4openalex-snapshot
KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02610-xopenalex-snapshot
In Silico Prediction of Ionization
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.01.007openalex-snapshot
Quantitative structure–hydrophobicity relationships of molecular fragments and beyond
inferred← citeshttps://doi.org/10.1021/jacs.2c13393openalex-snapshot
Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model
inferred← citeshttps://doi.org/10.1021/jp804100fopenalex-snapshot
Similarity Based on Atomic Electrostatic Potential in Heterocyclic Molecules: Acidity of Tetrazoles
inferred← citeshttps://doi.org/10.1039/b821042jopenalex-snapshot
Predicting the photoinduced electron transfer thermodynamics in polyfluorinated 1,3,5-triarylpyrazolines based on multiple linear free energy relationships
inferred← citeshttps://doi.org/10.1039/d0sc04235hopenalex-snapshot
Data enhanced Hammett-equation: reaction barriers in chemical space
inferred← citeshttps://doi.org/10.2174/156802610790232242openalex-snapshot
Quantum Mechanical Methods for Drug Design
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