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On Characterization of Chemical Structure

https://doi.org/10.1021/ci960174t
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What this work says

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

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Steroide und Sexualhormone. (90. Mitteilung). Über die Herstellung der beiden moschusartig riechenden Δ16‐Androstenole‐(3) und verwandter Verbindungen
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Combinatorial models and algorithms in chemistry. The expanded Wiener number—a novel topological index
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On computation of optimal parameters for multivariate analysis of structure‐property relationship
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Fitting of nonlinear regressions by orthogonalized power series
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Spectrofluorometric Determination of Bufuralol in Blood and Urine
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Molecular Connectivity in Structure–activity Analysis
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From Chemical Topology to Three-Dimensional Geometry
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Structure property relationships of amino acids and some dipeptides
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Restricted random walks on graphs
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The distance matrix in chemistry
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Resistance distance
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On the Harary index for the characterization of chemical graphs
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Design of topological indices. Part 4. Reciprocal distance matrix, related local vertex invariants and topological indices
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Higher-order Fibonacci numbers
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On the three-dimensional wiener number. A comment
inferredcites →https://doi.org/10.1007/bf01166727openalex-snapshot
Molecular bonding profiles
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inferredcites →https://doi.org/10.1007/bf02018473openalex-snapshot
On the eigenvalues of trees
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Geometry-dependent characteristic polynomials of molecular structures
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Novel molecular descriptor for structure—property studies
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Causal flows with latent variables
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Development of 3-dimensional molecular descriptors
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Correlation of enthalphy of octanes with orthogonal connectivity indices
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Determining structural similarity of chemicals using graph-theoretic indices
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Novel graph theoretical approach to heteroatoms in quantitative structure—activity relationships
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Molecular Connectivity in Chemistry and Drug Research
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Genetic Algorithms in Computer-Aided Molecular Design
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Application of Genetic Algorithms to the General QSAR Problem and to Guiding Molecular Diversity Experiments
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Neural networks: A new method for solving chemical problems or just a passing phase?
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Neural Networks for Chemists
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Resolution of ambiguities in structure-property studies by use of orthogonal descriptors
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The Beilstein Structure Registry System. 1. General design
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Topological organic chemistry. 4. Graph theory, matrix permanents, and topological indices of alkanes
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Wiener and Randic topological indexes for graphs
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Domain-oriented knowledge-acquisition tool for protein purification planning
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A novel definition of the Wiener index for trees
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Wiener matrix: Source of novel graph invariants
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inferredcites →https://doi.org/10.1021/ci00018a023openalex-snapshot
The Laplacian matrix in chemistry
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Evaluation of Level Pattern Indices
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On a Graph Theoretical Characterization of Cis/Trans Isomers
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Sensitivity of Topological Indexes to Methyl Group Branching in Octanes and Azulenes, or What Does a Topological Index Index?
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Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm
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Molecular Similarity and Estimation of Molecular Properties
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The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors
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The Szeged Index and an Analogy with the Wiener Index
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Topological organic chemistry. 1. Graph theory and topological indices of alkanes
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Extraction of chemical reaction information from primary journal text
inferredcites →https://doi.org/10.1021/ci9500703openalex-snapshot
Simulated Annealing Construction of Molecular Graphs with Required Properties
inferredcites →https://doi.org/10.1021/ci960020dopenalex-snapshot
Modeling Purines and Pyrimidines with the Linear Combination of Connectivity Indices−Molecular Connectivity “LCCI-MC” Method
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A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient
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Chemical structure—What is "she"?
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Molecular Modeling by Linear Combinations of Connectivity Indexes
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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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Graph theoretical ordering of structures as a basis for systematic searches for regularities in molecular data
inferredcites →https://doi.org/10.1021/j150495a009openalex-snapshot
Prediction of Isomeric Differences in Paraffin Properties
inferredcites →https://doi.org/10.1021/ja00221a015openalex-snapshot
Molecular modeling of the physical properties of alkanes
inferredcites →https://doi.org/10.1021/ja00856a001openalex-snapshot
Characterization of molecular branching
inferredcites →https://doi.org/10.1021/ja00856a002openalex-snapshot
Importance of nonbonded attraction in the stereochemistry of the SN2' reaction
inferredcites →https://doi.org/10.1021/ja01193a006openalex-snapshot
Raman Spectra of Aqueous Solutions of Potassium Thiocyanate
inferredcites →https://doi.org/10.1021/jm00196a017openalex-snapshot
Chance factors in studies of quantitative structure-activity relationships
inferredcites →https://doi.org/10.1021/jm00196a018openalex-snapshot
A preliminary structure-activity study of the mixed-function oxidase inhibitor, 7,8-benzoflavone
inferredcites →https://doi.org/10.1021/jp961434copenalex-snapshot
Modeling with Special Descriptors Derived from a Medium-Sized Set of Connectivity Indices
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Analysis of a complex of statistical variables into principal components.
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A Survey of Physical Theory
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Which Came First, Protein Sequence or Structure?
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Encyclopedia of computational chemistry

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527613106.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
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ChemInform Abstract: Characterization of Chemical Structure
inferred← citeshttps://doi.org/10.1002/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
inferred← citeshttps://doi.org/10.1002/qua.10591openalex-snapshot
Synergistic interactions among QSAR descriptors
inferred← citeshttps://doi.org/10.1002/qua.21577openalex-snapshot
Ring signatures for benzenoids with up to seven rings, Part 2: Pericondensed systems
inferred← citeshttps://doi.org/10.1002/qua.21578openalex-snapshot
Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems
inferred← citeshttps://doi.org/10.1002/qua.21702openalex-snapshot
Quantitative structure‐antibacterial activity relationship modeling using a combination of piecewise linear regression‐discriminant analysis (I): Quantum chemical, topographic, and topological descriptors
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6openalex-snapshot
Recent Advances in QSAR Studies
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6_3openalex-snapshot
Molecular Descriptors
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_109openalex-snapshot
Diamagnetic bulk susceptibility data of C2H3Br2F
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_11openalex-snapshot
Diamagnetic bulk susceptibility data of CCl2F2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1192openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1193openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1194openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1197openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1198openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1200openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1202openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1203openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1204openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1208openalex-snapshot
Diamagnetic bulk susceptibility data of C8H18
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_121openalex-snapshot
Diamagnetic bulk susceptibility data of C2H4Br2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_122openalex-snapshot
Diamagnetic bulk susceptibility data of C2H4Cl2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_13openalex-snapshot
Diamagnetic bulk susceptibility data of CCl3F
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_142openalex-snapshot
Diamagnetic bulk susceptibility data of C2H6
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1607openalex-snapshot
Diamagnetic bulk susceptibility data of C11H24
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1608openalex-snapshot
Diamagnetic bulk susceptibility data of C11H24
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_1609openalex-snapshot
Diamagnetic bulk susceptibility data of C11H24
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_19openalex-snapshot
Diamagnetic bulk susceptibility data of CHBrCl2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_20openalex-snapshot
Diamagnetic bulk susceptibility data of CHBr2Cl
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_224openalex-snapshot
Diamagnetic bulk susceptibility data of C3H8
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_25openalex-snapshot
Diamagnetic bulk susceptibility data of CHCl3
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_33openalex-snapshot
Diamagnetic bulk susceptibility data of CH2BrCl
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_34openalex-snapshot
Diamagnetic bulk susceptibility data of CH2Br2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_35openalex-snapshot
Diamagnetic bulk susceptibility data of CH2Cl2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_357openalex-snapshot
Diamagnetic bulk susceptibility data of C4H10
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_358openalex-snapshot
Diamagnetic bulk susceptibility data of C4H10
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_43openalex-snapshot
Diamagnetic bulk susceptibility data of CH3Br
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_44openalex-snapshot
Diamagnetic bulk susceptibility data of CH3Cl
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_45openalex-snapshot
Diamagnetic bulk susceptibility data of CH3F
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_490openalex-snapshot
Diamagnetic bulk susceptibility data of C5H12
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_491openalex-snapshot
Diamagnetic bulk susceptibility data of C5H12
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_492openalex-snapshot
Diamagnetic bulk susceptibility data of C5H12
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_5openalex-snapshot
Diamagnetic bulk susceptibility data of CBrCl3
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_56openalex-snapshot
Diamagnetic bulk susceptibility data of C2Br2Cl4
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_58openalex-snapshot
Diamagnetic bulk susceptibility data of C2Br4
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_6openalex-snapshot
Diamagnetic bulk susceptibility data of CBr2Cl2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_75openalex-snapshot
Diamagnetic bulk susceptibility data of C2HCl2F3
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_761openalex-snapshot
Diamagnetic bulk susceptibility data of C6H14
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_762openalex-snapshot
Diamagnetic bulk susceptibility data of C6H14
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_763openalex-snapshot
Diamagnetic bulk susceptibility data of C6H14
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_764openalex-snapshot
Diamagnetic bulk susceptibility data of C6H14
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_765openalex-snapshot
Diamagnetic bulk susceptibility data of C6H14
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_8openalex-snapshot
Diamagnetic bulk susceptibility data of CBr4
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_80openalex-snapshot
Diamagnetic bulk susceptibility data of C2HCl5
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_86openalex-snapshot
Diamagnetic bulk susceptibility data of C2H2Br2Cl2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_87openalex-snapshot
Diamagnetic bulk susceptibility data of C2H2Br2F2
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_88openalex-snapshot
Diamagnetic bulk susceptibility data of C2H2Br4
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_94openalex-snapshot
Diamagnetic bulk susceptibility data of C2H2Cl4
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_968openalex-snapshot
Diamagnetic bulk susceptibility data of C7H16
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_970openalex-snapshot
Diamagnetic bulk susceptibility data of C7H16
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_972openalex-snapshot
Diamagnetic bulk susceptibility data of C7H16
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_973openalex-snapshot
Diamagnetic bulk susceptibility data of C7H16
inferred← citeshttps://doi.org/10.1007/978-3-540-45860-9_974openalex-snapshot
Diamagnetic bulk susceptibility data of C7H16
inferred← citeshttps://doi.org/10.1007/978-3-642-55695-1_17openalex-snapshot
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Prediction of rate constants for the reaction of O3 with different organic compounds
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Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis
inferred← citeshttps://doi.org/10.1021/ci020269xopenalex-snapshot
Path-Space Ratio as a Molecular Shape Descriptor of Polymer Conformation
inferred← citeshttps://doi.org/10.1021/cr0004456openalex-snapshot
From Molecular Connectivity Indices to Semiempirical Connectivity Terms: Recent Trends in Graph Theoretical Descriptors
inferred← citeshttps://doi.org/10.1021/cr9903656openalex-snapshot
Aromaticity of Polycyclic Conjugated Hydrocarbons
inferred← citeshttps://doi.org/10.1021/jm010385bopenalex-snapshot
Mining the National Cancer Institute's Tumor-Screening Database: Identification of Compounds with Similar Cellular Activities
inferred← citeshttps://doi.org/10.1023/a:1012307623527openalex-snapshot
Ameliorate QSPR Study of Alkyl Hydroperoxides
inferred← citeshttps://doi.org/10.1023/b:dopc.0000035400.72438.a8openalex-snapshot
A Study of the Structure–Octane Number Relationship for Hydrocarbons
inferred← citeshttps://doi.org/10.1038/sj.tpj.6500331openalex-snapshot
Linking pathway gene expressions to the growth inhibition response from the National Cancer Institute's anticancer screen and drug mechanism of action
inferred← citeshttps://doi.org/10.1039/a709032copenalex-snapshot
Modelling the diamagnetic susceptibility of organic compounds by a sub-structural graph-theoretical approach
inferred← citeshttps://doi.org/10.1039/a709255eopenalex-snapshot
Extended Wiener indices. A new set of descriptors for quantitative structure-property studies
inferred← citeshttps://doi.org/10.1039/b000780nopenalex-snapshot
High quality structure–property regressions. Boiling points of smaller alkanes
inferred← citeshttps://doi.org/10.1039/c4cp00721bopenalex-snapshot
Principal component analysis of Mn(salen) catalysts
inferred← citeshttps://doi.org/10.1080/10559610390464124openalex-snapshot
Predicting Acyl-Coenzyme A: Cholesterol O-Acyltransferase Inhibitory Activity: Computational Approach Using Topological Descriptors
inferred← citeshttps://doi.org/10.1080/10629360008033226openalex-snapshot
Multiple Regression Analysis with Optimal Molecular Descriptors
inferred← citeshttps://doi.org/10.1080/10629360108035380openalex-snapshot
Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds
inferred← citeshttps://doi.org/10.1080/1062936031000073153openalex-snapshot
Quantum Descriptors for Predictive Toxicology of Halogenated Aliphatic Hydrocarbons
inferred← citeshttps://doi.org/10.1080/10629369808039158openalex-snapshot
Molecular Connectivity Indices of Iterated Line Graphs. A New Source of Descriptors for QSPR and QSAR Studies
inferred← citeshttps://doi.org/10.1080/10629369908039162openalex-snapshot
Prediction of the Deral Penetration of Polycyclic Aromatic Hydrocarbons (PAHs): A hierarchical Qsar Approach
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1076890openalex-snapshot
On the history of the connectivity index: from the connectivity index to the exact solution of the protein alignment problem
inferred← citeshttps://doi.org/10.1088/2632-2153/abe347openalex-snapshot
Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
inferred← citeshttps://doi.org/10.1093/toxsci/kfp123openalex-snapshot
Identification of Chemical Compounds that Induce HIF-1α Activity
inferred← citeshttps://doi.org/10.1093/toxsci/kfp231openalex-snapshot
Weighted Feature Significance: A Simple, Interpretable Model of Compound Toxicity Based on the Statistical Enrichment of Structural Features
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00625.xopenalex-snapshot
Comparative QSAR Study on Para‐substituted Aromatic Sulphonamides as CAII Inhibitors: Information versus Topological (Distance‐Based and Connectivity) Indices
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00629.xopenalex-snapshot
Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons: A QSAR Investigation
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00844.xopenalex-snapshot
QSPR Study on the Estimation of Solubility of Drug‐like Organic Compounds: A Case of Barbiturates
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01264.xopenalex-snapshot
Superaugmented Eccentric Distance Sum Connectivity Indices: Novel Highly Discriminating Topological Descriptors for QSAR/QSPR
inferred← citeshttps://doi.org/10.1126/science.1205216openalex-snapshot
Chemical Genomic Profiling for Antimalarial Therapies, Response Signatures, and Molecular Targets
inferred← citeshttps://doi.org/10.1134/s0012500807110031openalex-snapshot
Method of inverse functions for solution of structure-property relationship problems
inferred← citeshttps://doi.org/10.1134/s0012500808060074openalex-snapshot
Cetane numbers of hydrocarbons as a function of their molecular structure
inferred← citeshttps://doi.org/10.1134/s0012500811010034openalex-snapshot
Modeling the octane numbers of alkenes
inferred← citeshttps://doi.org/10.1134/s0012500813070033openalex-snapshot
Modeling of octane numbers of oxygenated organic compounds by inverse function method
inferred← citeshttps://doi.org/10.1134/s0965544108040051openalex-snapshot
Models for the calculation and prediction of the octane and cetane numbers of individual hydrocarbons
inferred← citeshttps://doi.org/10.1134/s0965544111040074openalex-snapshot
Modeling the octane numbers of alkenes by the inverse function method
inferred← citeshttps://doi.org/10.1142/s0219633604001021openalex-snapshot
TOPOLOGICAL MODEL FOR THE PREDICTION OF ALPHA-1 ADRENOCEPTOR ANTAGONISTIC ACTIVITY OF ARYLPIPERAZINES
inferred← citeshttps://doi.org/10.1201/b19046-4openalex-snapshot
Graph Theory and Chemistry
inferred← citeshttps://doi.org/10.1201/b19046-8openalex-snapshot
Graph Theory and Chemistry
inferred← citeshttps://doi.org/10.1246/bcsj.20140037openalex-snapshot
Structural and Physicochemical Interpretation of GT-STAF Information Theory-Based Indices
inferred← citeshttps://doi.org/10.1515/zna-2017-0135openalex-snapshot
On Certain Topological Indices of Boron Triangular Nanotubes
inferred← citeshttps://doi.org/10.21236/ada391247openalex-snapshot
Deriving Structures for Lead Drug Discovery from Cell-Line Screens
inferred← citeshttps://doi.org/10.2174/1568026023394317openalex-snapshot
Application of High-Throughput, Molecular-Targeted Screening to Anticancer Drug Discovery
inferred← citeshttps://doi.org/10.26565/2220-637x-2019-32-02openalex-snapshot
A new approach in topological descriptors usage. Iterated line graphs in the theoretical prediction of physico-chemical properties of saturated hydrocarbons
inferred← citeshttps://doi.org/10.3390/91201160openalex-snapshot
Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals
inferred← citeshttps://doi.org/10.3390/ecsoc-28-20159openalex-snapshot
Development of Quantitative Structure–Anti-Inflammatory Relationships of Alkaloids
inferred← citeshttps://doi.org/10.3390/ecsoc-9-01666openalex-snapshot
Bond, Bond-Type, and Total Linear Indices of the Non-Stochastic and Stochastic Edge Adjacency Matrix. 1. Theory and QSPR Studies
inferred← citeshttps://doi.org/10.46793/match.96-1.10525openalex-snapshot
On the Distribution of Topological and Spectral Indices on Random Graphs
inferred← citeshttps://doi.org/10.9790/3008-0364155openalex-snapshot
In silico Molecular Docking and Design of Anti-Hepatitis B Drugs
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