On the public citation graph
Molecular Quantum Similarity and the Fundamentals of QSAR
0 signed · 135 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199712)18:16<2023::aid-jcc7>3.0.co;2-nopenalex-snapshot
Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-oopenalex-snapshot
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/10.1002/1096-987x(20010130)22:2<255::aid-jcc12>3.0.co;2-2openalex-snapshot
TGSA: A molecular superposition program based on topo-geometrical considerations
inferredcites →https://doi.org/10.1002/1097-461x(2000)79:3<163::aid-qua2>3.0.co;2-0openalex-snapshot
Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
inferredcites →https://doi.org/10.1002/1097-461x(2000)80:3<265::aid-qua1>3.0.co;2-kopenalex-snapshot
Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
inferredcites →https://doi.org/10.1002/qsar.19970160105openalex-snapshot
Application of Molecular Quantum Similarity to QSAR
inferredcites →https://doi.org/10.1007/978-1-4757-3273-3openalex-snapshot
Fundamentals of Molecular Similarity
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/bf01165130openalex-snapshot
On quantum molecular similarity measures (QMSM) and indices (QMSI)
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1016/0016-0032(55)90752-3openalex-snapshot
Mathematical foundations of quantum mechanics
inferredcites →https://doi.org/10.1016/0022-2860(78)87119-1openalex-snapshot
Methods of molecular quantum mechanics
inferredcites →https://doi.org/10.1016/0097-8485(90)80051-3openalex-snapshot
Development of 3-dimensional molecular descriptors
inferredcites →https://doi.org/10.1016/b978-0-12-406560-4.x5001-6openalex-snapshot
Molecular Connectivity in Chemistry and Drug Research
inferredcites →https://doi.org/10.1016/s0165-6147(96)90278-3openalex-snapshot
Chemometric methods in molecular design
inferredcites →https://doi.org/10.1016/s0166-1280(00)00661-8openalex-snapshot
Inward matrix products: extensions and applications to quantum mechanical foundations of QSAR
inferredcites →https://doi.org/10.1021/cen-v068n032.p023openalex-snapshot
Conference Offers Insights on Challenges Facing Science Historians
inferredcites →https://doi.org/10.1021/cen-v068n036.p023openalex-snapshot
Hazardous Chemicals Emission Data Drawing More Local, State Attention
inferredcites →https://doi.org/10.1021/ci000160uopenalex-snapshot
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
inferredcites →https://doi.org/10.1021/ci000384copenalex-snapshot
Unsupervised Forward Selection: A Method for Eliminating Redundant Variables
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/ci9903408openalex-snapshot
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study
inferredcites →https://doi.org/10.1021/ed069p701openalex-snapshot
A graph-theoretical approach to structure-property relationships
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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:1008136520396openalex-snapshot
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
inferredcites →https://doi.org/10.1080/00401706.1974.10489157openalex-snapshot
The Relationship Between Variable Selection and Data Agumentation and a Method for Prediction
inferredcites →https://doi.org/10.1080/00401706.1978.10489693openalex-snapshot
Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models
inferredcites →https://doi.org/10.1080/00401706.1993.10485050openalex-snapshot
Introduction to Linear Regression Analysis
inferredcites →https://doi.org/10.1080/01621459.1993.10476299openalex-snapshot
Linear Model Selection by Cross-Validation
inferredcites →https://doi.org/10.2134/jeq2001.3031099xopenalex-snapshot
Handbook of Property Estimation Methods for Chemicals, Environmental and Health Sciences
inferredcites →https://doi.org/10.2307/1269070openalex-snapshot
Classical and Modern Regression with Applications
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470451854.ch16openalex-snapshot
Quantum Mechanics in Drug Design
inferred← citeshttps://doi.org/10.1002/9783527629213.ch24openalex-snapshot
Developing Quantum Topological Molecular Similarity (QTMS)
inferred← citeshttps://doi.org/10.1002/ange.201910719openalex-snapshot
A Simple Organic Molecule Realizing Simultaneous TADF, RTP, AIE, and Mechanoluminescence: Understanding the Mechanism Behind the Multifunctional Emitter
inferred← citeshttps://doi.org/10.1002/anie.201910719openalex-snapshot
A Simple Organic Molecule Realizing Simultaneous TADF, RTP, AIE, and Mechanoluminescence: Understanding the Mechanism Behind the Multifunctional Emitter
inferred← citeshttps://doi.org/10.1002/cbdv.202201086openalex-snapshot
QSAR Modelling of Biological Activity in Cannabinoids with Quantum Similarity Combinations of Charge Fitting Schemes and 3D‐QSAR
inferred← citeshttps://doi.org/10.1002/chin.200232292openalex-snapshot
ChemInform Abstract: Molecular Quantum Similarity and the Fundamentals of QSAR
inferred← citeshttps://doi.org/10.1002/jcc.10258openalex-snapshot
TGSA‐Flex: Extending the capabilities of the Topo‐Geometrical superposition algorithm to handle flexible molecules
inferred← citeshttps://doi.org/10.1002/jcc.20142openalex-snapshot
QMQSAR: Utilization of a semiempirical probe potential in a field‐based QSAR method
inferred← citeshttps://doi.org/10.1002/jcc.20964openalex-snapshot
Bond‐based 3D‐chiral linear indices: Theory and QSAR applications to central chirality codification
inferred← citeshttps://doi.org/10.1002/jcc.21145openalex-snapshot
Notes on quantitative structure‐properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution
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.21644openalex-snapshot
Communications on quantum similarity, part 3: A geometric‐quantum similarity molecular superposition algorithm
inferred← citeshttps://doi.org/10.1002/jcc.23198openalex-snapshot
Notes on quantitative structure–property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces
inferred← citeshttps://doi.org/10.1002/jcc.24305openalex-snapshot
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM‐MST solvation models in 3D‐QSAR
inferred← citeshttps://doi.org/10.1002/jcc.26044openalex-snapshot
Divagations about the periodic table: Boolean hypercube and quantum similarity connections
inferred← citeshttps://doi.org/10.1002/minf.201000100openalex-snapshot
Chemoinformatics as a Theoretical Chemistry Discipline
inferred← citeshttps://doi.org/10.1002/qsar.200960085openalex-snapshot
Applications of Bond‐Based 3D‐Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification
inferred← citeshttps://doi.org/10.1002/qua.10464openalex-snapshot
Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
inferred← citeshttps://doi.org/10.1002/qua.20191openalex-snapshot
Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
inferred← citeshttps://doi.org/10.1002/qua.23288openalex-snapshot
Theoretical study of the chemical reactivity and molecular quantum similarity in a series of derivatives of 2‐adamantyl‐thiazolidine‐4‐one using density functional theory and the topo‐geometrical superposition approach
inferred← citeshttps://doi.org/10.1002/qua.25602openalex-snapshot
Toward a universal quantum QSPR operator
inferred← citeshttps://doi.org/10.1002/slct.202405776openalex-snapshot
Structural, Spectral, and Biological Investigations of Phytosynthesized Selenium‐Doped CaO Nanoparticles: Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.1007/3-540-45071-8_51openalex-snapshot
On a Conjecture on Wiener Indices in Combinatorial Chemistry
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_440openalex-snapshot
Quantum Similarity and Quantum Quantitative Structure-Properties Relationships (QQSPR)
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_4openalex-snapshot
Structural, Physicochemical and Stereochemical Interpretation of QSAR Models Based on Simplex Representation of Molecular Structure
inferred← citeshttps://doi.org/10.1007/978-3-642-19615-7_15openalex-snapshot
Machine learning and screening data
inferred← citeshttps://doi.org/10.1007/978-94-017-0267-6_2openalex-snapshot
Molecular Modeling in Drug Design
inferred← citeshttps://doi.org/10.1007/bf02708346openalex-snapshot
Molecular quantum similarity using conceptual DFT descriptors
inferred← citeshttps://doi.org/10.1007/s00214-004-0625-9openalex-snapshot
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
inferred← citeshttps://doi.org/10.1007/s00214-020-02667-zopenalex-snapshot
Bond orders in metalloporphyrins
inferred← citeshttps://doi.org/10.1007/s00214-020-02708-7openalex-snapshot
Molecular fingerprints based on Jacobi expansions of electron densities
inferred← citeshttps://doi.org/10.1007/s00214-022-02929-yopenalex-snapshot
Ranking the energy minima of the 20 natural amino acids using conceptual tools
inferred← citeshttps://doi.org/10.1007/s00453-004-1097-yopenalex-snapshot
A Conjecture on Wiener Indices in Combinatorial Chemistry
inferred← citeshttps://doi.org/10.1007/s00894-015-2690-5openalex-snapshot
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
inferred← citeshttps://doi.org/10.1007/s00894-016-3036-7openalex-snapshot
Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)
inferred← citeshttps://doi.org/10.1007/s00894-024-06051-7openalex-snapshot
Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model
inferred← citeshttps://doi.org/10.1007/s10822-013-9656-4openalex-snapshot
The continuous molecular fields approach to building 3D-QSAR models
inferred← citeshttps://doi.org/10.1007/s10822-014-9818-zopenalex-snapshot
Continuous indicator fields: a novel universal type of molecular fields
inferred← citeshttps://doi.org/10.1007/s10910-008-9386-3openalex-snapshot
3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification
inferred← citeshttps://doi.org/10.1007/s10910-009-9658-6openalex-snapshot
Formal theory of the comparative relations: its application to the study of quantum similarity and dissimilarity measures and indices
inferred← citeshttps://doi.org/10.1007/s10910-010-9737-8openalex-snapshot
The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix
inferred← citeshttps://doi.org/10.1007/s10910-011-9841-4openalex-snapshot
Quantum similarity and discrete representation of molecular sets
inferred← citeshttps://doi.org/10.1007/s10910-012-0069-8openalex-snapshot
Topological model to quantify the global reactivity indexes as local in Diels–Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
inferred← citeshttps://doi.org/10.1007/s10910-012-0119-2openalex-snapshot
Molecular alignment as a penalized permutation Procrustes problem
inferred← citeshttps://doi.org/10.1007/s10910-015-0516-4openalex-snapshot
An isometric representation problem in quantum multimolecular polyhedra and similarity
inferred← citeshttps://doi.org/10.1007/s10910-019-01035-yopenalex-snapshot
On the impossibility of unambiguously selecting the best model for fitting data
inferred← citeshttps://doi.org/10.1007/s10910-019-01065-6openalex-snapshot
Hypercubes defined on n-ary sets, the Erdös–Faber–Lovász conjecture on graph coloring, and the description spaces of polypeptides and RNA
inferred← citeshttps://doi.org/10.1007/s10910-023-01454-yopenalex-snapshot
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces
inferred← citeshttps://doi.org/10.1007/s10910-023-01501-8openalex-snapshot
QSPR in molecular spaces: ordering data, {de- & re-} constructing molecular similarity matrices, building their isometric vectors defining statistical-like momenta of molecular polyhedra, and analyzing the structure of a quantum QSPR operator
inferred← citeshttps://doi.org/10.1007/s10910-025-01721-0openalex-snapshot
Is the Tanimoto similarity a metric?
inferred← citeshttps://doi.org/10.1007/s11030-005-9007-zopenalex-snapshot
True prediction of lowest observed adverse effect levels
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00142-5openalex-snapshot
Molecular Fields to Assess Recognition Forces and Property Spaces
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12659-9openalex-snapshot
Molecular Fields to Assess Recognition Forces and Property Spaces☆
inferred← citeshttps://doi.org/10.1016/b978-0-32-390257-1.00025-5openalex-snapshot
Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel's incompleteness theorems
inferred← citeshttps://doi.org/10.1016/b978-044452710-3/50008-2openalex-snapshot
Validation of the models
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.11.024openalex-snapshot
Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set
inferred← citeshttps://doi.org/10.1016/j.chemolab.2006.10.002openalex-snapshot
Three dimensional holographic vector of atomic interaction field (3D-HoVAIF)
inferred← citeshttps://doi.org/10.1016/j.chemolab.2010.04.007openalex-snapshot
Three-dimensional vector of pharmacophore atomic interaction and its applications to stereoisomeric description
inferred← citeshttps://doi.org/10.1016/j.ejmech.2006.03.004openalex-snapshot
QSAR models based on quantum topological molecular similarity
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.09.007openalex-snapshot
Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133113openalex-snapshot
Experimental and computational studies of phytomediated selenium-CuO and ZnO nanoparticles-potential drugs for breast cancer
inferred← citeshttps://doi.org/10.1016/j.physrep.2021.08.002openalex-snapshot
Machine learning accelerates quantum mechanics predictions of molecular crystals
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.03.045openalex-snapshot
Ramon Carbó-Dorca i Carré
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.09.025openalex-snapshot
LCAO MO first order density functions: Partition in monocentric and bicentric terms, reciprocal MO spaces, invariant transformations and Euclidian atomic populations
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.12.028openalex-snapshot
Quantum similarity of isosteres coordinate versus momentum space and influence of alignment
inferred← citeshttps://doi.org/10.1016/j.trechm.2023.10.005openalex-snapshot
Predictive catalysis: a valuable step towards machine learning
inferred← citeshttps://doi.org/10.1016/s0065-3276(05)49003-6openalex-snapshot
Mathematical Elements of Quantum Electronic Density Functions
inferred← citeshttps://doi.org/10.1017/cbo9780511730412.010openalex-snapshot
The role of quantum mechanics in structure-based drug design
inferred← citeshttps://doi.org/10.1021/ci0340153openalex-snapshot
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/ci034060aopenalex-snapshot
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity
inferred← citeshttps://doi.org/10.1021/ci400280nopenalex-snapshot
Modeling Complex Metabolic Reactions, Ecological Systems, and Financial and Legal Networks with MIANN Models Based on Markov-Wiener Node Descriptors
inferred← citeshttps://doi.org/10.1021/cr050579popenalex-snapshot
Target-Related Applications of First Principles Quantum Chemical Methods in Drug Design
inferred← citeshttps://doi.org/10.1021/jp8010712openalex-snapshot
Quantum-Chemical Foundations of the Topological Substructural Molecular Design
inferred← citeshttps://doi.org/10.1023/b:jcam.0000030033.26053.40openalex-snapshot
Gaussian mapping of chemical fragments in ligand binding sites
inferred← citeshttps://doi.org/10.1023/b:modi.0000006839.52374.d7openalex-snapshot
Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study
inferred← citeshttps://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferred← citeshttps://doi.org/10.1039/c8cp07002dopenalex-snapshot
Development and application of a comprehensive machine learning program for predicting molecular biochemical and pharmacological properties
inferred← citeshttps://doi.org/10.1080/00268976.2015.1093663openalex-snapshot
Quantum polyhedra in LCAO MO theory
inferred← citeshttps://doi.org/10.1080/00268976.2022.2079568openalex-snapshot
Two-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures
inferred← citeshttps://doi.org/10.1080/10659360500036927openalex-snapshot
Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals
inferred← citeshttps://doi.org/10.1088/0305-4470/38/33/009openalex-snapshot
Analytical and numerical development for the two-centre overlap-like quantum similarity integrals over Slater-type functions
inferred← citeshttps://doi.org/10.1088/0965-0393/22/2/025009openalex-snapshot
Nanocrystal energetics via quantum similarity measures
inferred← citeshttps://doi.org/10.1155/2014/768515openalex-snapshot
Model for Vaccine Design by Prediction of B-Epitopes of IEDB Given Perturbations in Peptide Sequence, In Vivo Process, Experimental Techniques, and Source or Host Organisms
inferred← citeshttps://doi.org/10.1186/s13321-024-00825-0openalex-snapshot
A numerical compass for experiment design in chemical kinetics and molecular property estimation
inferred← citeshttps://doi.org/10.12688/f1000research.123550.1openalex-snapshot
New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices
inferred← citeshttps://doi.org/10.12688/f1000research.123550.2openalex-snapshot
New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices
inferred← citeshttps://doi.org/10.12688/f1000research.123550.3openalex-snapshot
New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices
inferred← citeshttps://doi.org/10.12688/f1000research.133426.1openalex-snapshot
Receptor-Based Pharmacophore Modelling of a series of ligands used as inhibitors of the SARS-CoV-2 virus by complementary theoretical approaches, molecular docking, and reactivity descriptors.
inferred← citeshttps://doi.org/10.2174/1381612822666160601100218openalex-snapshot
Discriminating Drug-Like Compounds by Partition Trees with Quantum Similarity Indices and Graph Invariants
inferred← citeshttps://doi.org/10.2174/156802610790232242openalex-snapshot
Quantum Mechanical Methods for Drug Design
inferred← citeshttps://doi.org/10.2174/1568026611313050006openalex-snapshot
MIANN Models in Medicinal, Physical and Organic Chemistry
inferred← citeshttps://doi.org/10.23880/psbj-16000102openalex-snapshot
Density Function Thermal Scaling and Physical Significance of Shape Functions
inferred← citeshttps://doi.org/10.3390/i8200456openalex-snapshot
Internal Test Sets Studies in a Group of Antimalarials
inferred← citeshttps://doi.org/10.3390/molecules17089971openalex-snapshot
BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR
inferred← citeshttps://doi.org/10.3390/molecules24091698openalex-snapshot
Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling
inferred← citeshttps://doi.org/10.3390/sym13101850openalex-snapshot
Symmetry, Combinatorics, Artificial Intelligence, Music and Spectroscopy
inferred← citeshttps://doi.org/10.3390/sym14010034openalex-snapshot
Symmetry and Combinatorial Concepts for Cyclopolyarenes, Nanotubes and 2D-Sheets: Enumerations, Isomers, Structures Spectra & Properties
inferred← citeshttps://doi.org/10.37871/jbres1349openalex-snapshot
New Insights to Understand the CoMFA Analysis within the Density Functional Theory Framework
inferred← citeshttps://doi.org/10.4018/ijqspr.2016070101openalex-snapshot
Molecular Spaces Quantum Quantitative Structure-Properties Relations (QQSPR)
inferred← citeshttps://doi.org/10.6084/m9.figshare.26696721openalex-snapshot
Additional file 1 of A numerical compass for experiment design in chemical kinetics and molecular property estimation
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.