Characterization of molecular branching

Milan Randic

J. Am. Chem. Soc., 1975, 97 (23), pp 6609–6615

DOI: 10.1021/ja00856a001

Publication Date: November 1975

Note: In lieu of an abstract, this is the article's first page.

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Abstract | Full Text HTML | PDF | PDF w/ Links
Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis
Alexander Golbraikh, Danail Bonchev, and Alexander Tropsha
Journal of Chemical Information and Computer Sciences 2002 42 (4), 769-787
Abstract | Full Text HTML | PDF | PDF w/ Links
Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods
Min Shen, Arnaud LeTiran, Yunde Xiao, Alexander Golbraikh, Harold Kohn, and Alexander Tropsha
Journal of Medicinal Chemistry 2002 45 (13), 2811-2823
Abstract | Full Text HTML | PDF | PDF w/ Links
Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors
Viviana Consonni, Roberto Todeschini, and Manuela Pavan
Journal of Chemical Information and Computer Sciences 2002 42 (3), 682-692
Abstract | Full Text HTML | PDF | PDF w/ Links
Prediction of Peptide Ion Collision Cross Sections from Topological Molecular Structure and Amino Acid Parameters
Philip D. Mosier, Anne E. Counterman, and Peter C. Jurs, David E. Clemmer
Analytical Chemistry 2002 74 (6), 1360-1370
Abstract | Full Text HTML | PDF | PDF w/ Links
An Integrated SOM-Fuzzy ARTMAP Neural System for the Evaluation of Toxicity
G. Espinosa, A. Arenas, and Francesc Giralt
Journal of Chemical Information and Computer Sciences 2002 42 (2), 343-359
Abstract | Full Text HTML | PDF | PDF w/ Links
Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks
Ovidiu Ivanciuc and Douglas J. Klein
Journal of Chemical Information and Computer Sciences 2002 42 (1), 8-22
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Prediction of Glass Transition Temperature (T_g) of Some Compounds in Organic Electroluminescent Devices with Their Molecular Properties
Yeong Suk Kim, Jae Hyun Kim, Jung Sup Kim, and Kyoung Tai No
Journal of Chemical Information and Computer Sciences 2002 42 (1), 75-81
Abstract | Full Text HTML | PDF | PDF w/ Links
Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of α- and β-Cyclodextrin with Benzene Derivatives
Ernesto Estrada, Iliana Perdomo-López, and Juan J. Torres-Labandeira
Journal of Chemical Information and Computer Sciences 2001 41 (6), 1561-1568
Abstract | Full Text HTML | PDF | PDF w/ Links
A Topological Account of Chirality
István Lukovits and Wolfgang Linert
Journal of Chemical Information and Computer Sciences 2001 41 (6), 1517-1520
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Anticancer Activity of Estradiol Derivatives: A Quantitative Structure-Activity Relationship Approach
Ken Muranaka
Journal of Chemical Education 2001 78 (10), 1390
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A Fuzzy ARTMAP Based on Quantitative Structure−Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds
Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, and Francesc Giralt
Journal of Chemical Information and Computer Sciences 2001 41 (5), 1177-1207
Abstract | Full Text HTML | PDF | PDF w/ Links
QSAR Study of 1,8-Naphthyridin-4-ones As Inhibitors of Photosystem II
Milan Šoškić, Dejan Plavšić
Journal of Chemical Information and Computer Sciences 2001 41 (5), 1316-1321
Abstract | Full Text HTML | PDF | PDF w/ Links
On 3-D Graphical Representation of Proteomics Maps and Their Numerical Characterization
Milan Randić, Jure Zupan, and Marjana Novič
Journal of Chemical Information and Computer Sciences 2001 41 (5), 1339-1344
Abstract | Full Text HTML | PDF | PDF w/ Links
Topological Indices Based on Vertex, Distance, and Ring: On the Boiling Points of Paraffins and Cycloalkanes
Chenzhong Cao and Hua Yuan
Journal of Chemical Information and Computer Sciences 2001 41 (4), 867-877
Abstract | Full Text HTML | PDF | PDF w/ Links
QSAR for Boiling Points of “Small” Sulfides. Are the “High-Quality Structure-Property-Activity Regressions” the Real High Quality QSAR Models?
N. S. Zefirov and V. A. Palyulin
Journal of Chemical Information and Computer Sciences 2001 41 (4), 1022-1027
Abstract | Full Text HTML | PDF | PDF w/ Links
A Novel PI Index and Its Applications to QSPR/QSAR Studies
Padmakar V. Khadikar and Sneha Karmarkar, Vijay K. Agrawal
Journal of Chemical Information and Computer Sciences 2001 41 (4), 934-949
Abstract | Full Text HTML | PDF | PDF w/ Links
Statistical Associating Fluid Theory. 2. Estimation of Parameters To Predict Lube-Ranged Isoparaffin Properties
Peter A. Gordon
Industrial & Engineering Chemistry Research 2001 40 (13), 2956-2965
Abstract | Full Text HTML | PDF | PDF w/ Links
A Molecular Topology Approach to Predicting Pesticide Pollution of Groundwater
Fred Worrall
Environmental Science & Technology 2001 35 (11), 2282-2287
Abstract | Full Text HTML | PDF | PDF w/ Links
Distance Matrices, Wiener Indices, and Related Invariants of Fullerenes
P. W. Fowler, G. Caporossi, and P. Hansen
The Journal of Physical Chemistry A 2001 105 (25), 6232-6242
Abstract | Full Text HTML | PDF | PDF w/ Links
Graph Valence Shells as Molecular Descriptors
Milan Randić
Journal of Chemical Information and Computer Sciences 2001 41 (3), 627-630
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Quantitative Structure−Property Relationships (QSPRs) for the Estimation of Vapor Pressure: A Hierarchical Approach Using Mathematical Structural Descriptors
Subhash C. Basak and Denise Mills
Journal of Chemical Information and Computer Sciences 2001 41 (3), 692-701
Abstract | Full Text HTML | PDF | PDF w/ Links
Quantitative Structure−Activity Relationship Studies Using Gaussian Processes
Frank R. Burden
Journal of Chemical Information and Computer Sciences 2001 41 (3), 830-835
Abstract | Full Text HTML | PDF | PDF w/ Links
On Interpretation of Well-Known Topological Indices
Milan Randić and Jure Zupan
Journal of Chemical Information and Computer Sciences 2001 41 (3), 550-560
Abstract | Full Text HTML | PDF | PDF w/ Links
Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach
Subhash C. Basak, Denise R. Mills, Alexandru T. Balaban, and Brian D. Gute
Journal of Chemical Information and Computer Sciences 2001 41 (3), 671-678
Abstract | Full Text HTML | PDF | PDF w/ Links
3D Connectivity Indices in QSPR/QSAR Studies
Ernesto Estrada and Enrique Molina
Journal of Chemical Information and Computer Sciences 2001 41 (3), 791-797
Abstract | Full Text HTML | PDF | PDF w/ Links
The Variable Connectivity Index ¹χ^f versus the Traditional Molecular Descriptors: A Comparative Study of ¹χ^f Against Descriptors of CODESSA
Milan Randić and Matevž Pompe
Journal of Chemical Information and Computer Sciences 2001 41 (3), 631-638
Abstract | Full Text HTML | PDF | PDF w/ Links
How Far Are Molecular Connectivity Descriptors from I_S Molecular Pseudoconnectivity Descriptors?
Lionello Pogliani
Journal of Chemical Information and Computer Sciences 2001 41 (3), 836-847
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Variable Connectivity Index for Cycle-Containing Structures
Milan Randić, Dejan Plavšić, and Nella Lerš
Journal of Chemical Information and Computer Sciences 2001 41 (3), 657-662
Abstract | Full Text HTML | PDF | PDF w/ Links
Retro-RegressionAnother Important Multivariate Regression Improvement
Milan Randić
Journal of Chemical Information and Computer Sciences 2001 41 (3), 602-606
Abstract | Full Text HTML | PDF | PDF w/ Links
A New Descriptor for Structure−Property and Structure−Activity Correlations
Milan Randić and Subhash C. Basak
Journal of Chemical Information and Computer Sciences 2001 41 (3), 650-656
Abstract | Full Text HTML | PDF | PDF w/ Links
Graph Theoretical Descriptors of Two-Dimensional Chirality with Possible Extension to Three-Dimensional Chirality
Milan Randić
Journal of Chemical Information and Computer Sciences 2001 41 (3), 639-649
Abstract | Full Text HTML | PDF | PDF w/ Links
Wiener Index Extension by Counting Even/Odd Graph Distances
Ovidiu Ivanciuc, Teodora Ivanciuc, Douglas J. Klein, William A. Seitz, and Alexandru T. Balaban
Journal of Chemical Information and Computer Sciences 2001 41 (3), 536-549
Abstract | Full Text HTML | PDF | PDF w/ Links
Novel Shape Descriptors for Molecular Graphs
Milan Randić
Journal of Chemical Information and Computer Sciences 2001 41 (3), 607-613
Abstract | Full Text HTML | PDF | PDF w/ Links
The Variable Molecular Descriptors Based on Distance Related Matrices
Milan Randić and Matevž Pompe
Journal of Chemical Information and Computer Sciences 2001 41 (3), 575-581
Abstract | Full Text HTML | PDF | PDF w/ Links
A Criteria To Classify Biological Activity of Benzimidazoles from a Model of Structural Similarity
Marcela NiñoV., Edgar Eduardo Daza C, and Myriam Tello
Journal of Chemical Information and Computer Sciences 2001 41 (3), 495-504
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On Structural Interpretation of Several Distance Related Topological Indices
Milan Randić, Alexandru T. Balaban, and Subhash C. Basak
Journal of Chemical Information and Computer Sciences 2001 41 (3), 593-601
Abstract | Full Text HTML | PDF | PDF w/ Links
Neural Network Based Temperature-Dependent Quantitative Structure Property Relations (QSPRs) for Predicting Vapor Pressure of Hydrocarbons
Denise Yaffe and Yoram Cohen
Journal of Chemical Information and Computer Sciences 2001 41 (2), 463-477
Abstract | Full Text HTML | PDF | PDF w/ Links
Novel Chirality Descriptors Derived from Molecular Topology
Alexander Golbraikh, Danail Bonchev, and Alexander Tropsha
Journal of Chemical Information and Computer Sciences 2001 41 (1), 147-158
Abstract | Full Text HTML | PDF | PDF w/ Links
Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes
Shushen Liu, Shaoxi Cai, Chenzhong Cao, and Zhiliang Li
Journal of Chemical Information and Computer Sciences 2000 40 (6), 1337-1348
Abstract | Full Text HTML | PDF | PDF w/ Links
Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
Xavier Gironés, Ana Gallegos, and Ramon Carbó-Dorca
Journal of Chemical Information and Computer Sciences 2000 40 (6), 1400-1407
Abstract | Full Text HTML | PDF | PDF w/ Links
Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks
Frank R. Burden, Martyn G. Ford and David C. Whitley, David A. Winkler
Journal of Chemical Information and Computer Sciences 2000 40 (6), 1423-1430
Abstract | Full Text HTML | PDF | PDF w/ Links
From Molecular Connectivity Indices to Semiempirical Connectivity Terms: Recent Trends in Graph Theoretical Descriptors
Lionello Pogliani
Chemical Reviews 2000 100 (10), 3827-3858
Abstract | Full Text HTML | PDF | PDF w/ Links
Modeling with Molecular Pseudoconnectivity Descriptors. A Useful Extension of the Intrinsic I-State Concept
Lionello Pogliani
The Journal of Physical Chemistry A 2000 104 (39), 9029-9045
Abstract | Full Text HTML | PDF | PDF w/ Links
A Cellular Automata Model of Bond Interactions Among Molecules
Lemont B. Kier
Journal of Chemical Information and Computer Sciences 2000 40 (5), 1285-1288
Abstract | Full Text HTML | PDF | PDF w/ Links
Improved Quantitative Structure Property Relationships for the Prediction of Dielectric Constants for a Set of Diverse Compounds by Subsetting of the Data Set
Robert C. Schweitzer and Jeffrey B. Morris
Journal of Chemical Information and Computer Sciences 2000 40 (5), 1253-1261
Abstract | Full Text HTML | PDF | PDF w/ Links
Overall Connectivities/Topological Complexities: A New Powerful Tool for QSPR/QSAR
Danail Bonchev
Journal of Chemical Information and Computer Sciences 2000 40 (4), 934-941
Abstract | Full Text HTML | PDF | PDF w/ Links
Use of Statistical and Neural Net Approaches in Predicting Toxicity of Chemicals
Subhash C. Basak, Gregory D. Grunwald, Brian D. Gute, Krishnan Balasubramanian, and David Opitz
Journal of Chemical Information and Computer Sciences 2000 40 (4), 885-890
Abstract | Full Text HTML | PDF | PDF w/ Links
QSPR Modeling: Graph Connectivity Indices versus Line Graph Connectivity Indices
Subhash C. Basak, Sonja Nikolić, and Nenad Trinajstić, Dragan Amić and Drago Bešlo
Journal of Chemical Information and Computer Sciences 2000 40 (4), 927-933
Abstract | Full Text HTML | PDF | PDF w/ Links
Construction of High-Quality Structure−Property−Activity Regressions: The Boiling Points of Sulfides
Milan Randić and Subhash C. Basak
Journal of Chemical Information and Computer Sciences 2000 40 (4), 899-905
Abstract | Full Text HTML | PDF | PDF w/ Links
Topological Indices: Their Nature and Mutual Relatedness
Subhash C. Basak, Alexandru T. Balaban, Gregory D. Grunwald, and Brian D. Gute
Journal of Chemical Information and Computer Sciences 2000 40 (4), 891-898
Abstract | Full Text HTML | PDF | PDF w/ Links
A Quantitative Structure−Activity Relationships Model for the Acute Toxicity of Substituted Benzenes to Tetrahymena pyriformis Using Bayesian-Regularized Neural Networks
Frank R. Burden, David A. Winkler
Chemical Research in Toxicology 2000 13 (6), 436-440
Abstract | Full Text HTML | PDF | PDF w/ Links
Neural Network Based Quantitative Structural Property Relations (QSPRs) for Predicting Boiling Points of Aliphatic Hydrocarbons
Gabriela Espinosa, Denise Yaffe, Yoram Cohen, Alex Arenas, and Francesc Giralt
Journal of Chemical Information and Computer Sciences 2000 40 (3), 859-879
Abstract | Full Text HTML | PDF | PDF w/ Links
Intermolecular Accessibility: The Meaning of Molecular Connectivity
Lemont B. Kier, Lowell H. Hall
Journal of Chemical Information and Computer Sciences 2000 40 (3), 792-795
Abstract | Full Text HTML | PDF | PDF w/ Links
Quadratic Shape Descriptors. 1. Rapid Superposition of Dissimilar Molecules Using Geometrically Invariant Surface Descriptors
Brian B. Goldman and W. Todd Wipke
Journal of Chemical Information and Computer Sciences 2000 40 (3), 644-658
Abstract | Full Text HTML | PDF | PDF w/ Links
Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments
V. P. Solov'ev, A. Varnek and G. Wipff
Journal of Chemical Information and Computer Sciences 2000 40 (3), 847-858
Abstract | Full Text HTML | PDF | PDF w/ Links
Bounds for the Randić Connectivity Index
Ivan Gutman, Oswaldo Araujo, and Daniel A. Morales
Journal of Chemical Information and Computer Sciences 2000 40 (3), 593-598
Abstract | Full Text HTML | PDF | PDF w/ Links
Evaluation in Quantitative Structure−Property Relationship Models of Structural Descriptors Derived from Information-Theory Operators
Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol-Bass, and Alexandru T. Balaban
Journal of Chemical Information and Computer Sciences 2000 40 (3), 631-643
Abstract | Full Text HTML | PDF | PDF w/ Links
The Characterization of Chemical Structures Using Molecular Properties. A Survey
David J. Livingstone
Journal of Chemical Information and Computer Sciences 2000 40 (2), 195-209
Abstract | Full Text HTML | PDF | PDF w/ Links
Artificial Neural Network Applied to Prediction of Fluorquinolone Antibacterial Activity by Topological Methods
José Jaén-Oltra, M^a Teresa Salabert-Salvador, Francisco J. García-March, Facundo Pérez-Giménez, and Francisco Tomás-Vert
Journal of Medicinal Chemistry 2000 43 (6), 1143-1148
Abstract | Full Text HTML | PDF | PDF w/ Links
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k-Nearest-Neighbor Principle
Weifan Zheng and Alexander Tropsha
Journal of Chemical Information and Computer Sciences 2000 40 (1), 185-194
Abstract | Full Text HTML | PDF | PDF w/ Links
Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure
Ovidiu Ivanciuc, Stavros L. Taraviras, and Daniel Cabrol-Bass
Journal of Chemical Information and Computer Sciences 2000 40 (1), 126-134
Abstract | Full Text HTML | PDF | PDF w/ Links
Development of a Quantitative Structure−Property Relationship Model for Estimating Normal Boiling Points of Small Multifunctional Organic Molecules
David T. Stanton
Journal of Chemical Information and Computer Sciences 2000 40 (1), 81-90
Abstract | Full Text HTML | PDF | PDF w/ Links
A Comparative QSAR Study Using Wiener, Szeged, and Molecular Connectivity Indices
Manorama Mandloi, Arun Sikarwar and Nitin S. Sapre, Sneha Karmarkar and Padmakar V. Khadikar
Journal of Chemical Information and Computer Sciences 2000 40 (1), 57-62
Abstract | Full Text HTML | PDF | PDF w/ Links
Walk Counts, Labyrinthicity, and Complexity of Acyclic and Cyclic Graphs and Molecules
Gerta Rücker and Christoph Rücker
Journal of Chemical Information and Computer Sciences 2000 40 (1), 99-106
Abstract | Full Text HTML | PDF | PDF w/ Links
Quantitative Structure−Property Relationship (QSPR) for the Adsorption of Organic Compounds onto Activated Carbon Cloth: Comparison between Multiple Linear Regression and Neural Network
C. Brasquet, B. Bourges, and P. Le Cloirec
Environmental Science & Technology 1999 33 (23), 4226-4231
Abstract | Full Text HTML | PDF | PDF w/ Links
Edge-Connectivity Indices in QSPR/QSAR Studies. 2. Accounting for Long-Range Bond Contributions
Ernesto Estrada
Journal of Chemical Information and Computer Sciences 1999 39 (6), 1042-1048
Abstract | Full Text HTML | PDF | PDF w/ Links
Molecular Distance−Edge Vector (μ): An Extension from Alkanes to Alcohols
Shushen Liu, Hailing Liu, Zhining Xia, ChenzhongCao, and Zhiliang Li
Journal of Chemical Information and Computer Sciences 1999 39 (6), 951-957
Abstract | Full Text HTML | PDF | PDF w/ Links
Edge-Connectivity Indices in QSPR/QSAR Studies. 1. Comparison to Other Topological Indices in QSPR Studies
Ernesto Estrada and Lissette Rodríguez
Journal of Chemical Information and Computer Sciences 1999 39 (6), 1037-1041
Abstract | Full Text HTML | PDF | PDF w/ Links
Robust QSAR Models Using Bayesian Regularized Neural Networks
Frank R. Burden, David A. Winkler
Journal of Medicinal Chemistry 1999 42 (16), 3183-3187
Abstract | Full Text HTML | PDF | PDF w/ Links
Effects of Activated Carbon Cloth Surface on Organic Adsorption in Aqueous Solutions. Use of Statistical Methods To Describe Mechanisms
C. Brasquet and P. Le Cloirec
Langmuir 1999 15 (18), 5906-5912
Abstract | Full Text HTML | PDF | PDF w/ Links
Correlation between Structure and Normal Boiling Points of Acyclic Carbonyl Compounds
Alexandru T. Balaban, Denise Mills, and Subhash C. Basak
Journal of Chemical Information and Computer Sciences 1999 39 (4), 758-764
Abstract | Full Text HTML | PDF | PDF w/ Links
A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors
Bono Lučić and Nenad Trinajstić, Sulev Sild, Mati Karelson, and Alan R. Katritzky
Journal of Chemical Information and Computer Sciences 1999 39 (3), 610-621
Abstract | Full Text HTML | PDF | PDF w/ Links
Optimization in Polymer Design Using Connectivity Indices
Kyle V. Camarda and Costas D. Maranas
Industrial & Engineering Chemistry Research 1999 38 (5), 1884-1892
Abstract | Full Text HTML | PDF | PDF w/ Links
New QSAR Methods Applied to Structure−Activity Mapping and Combinatorial Chemistry
Frank R. Burden and David A. Winkler
Journal of Chemical Information and Computer Sciences 1999 39 (2), 236-242
Abstract | Full Text HTML | PDF | PDF w/ Links
Optimal Molecular Descriptors Based on Weighted Path Numbers
Milan Randić and Subhash C. Basak
Journal of Chemical Information and Computer Sciences 1999 39 (2), 261-266
Abstract | Full Text HTML | PDF | PDF w/ Links
Superpendentic Index: A Novel Topological Descriptor for Predicting Biological Activity
S. Gupta and M. Singh, A. K. Madan
Journal of Chemical Information and Computer Sciences 1999 39 (2), 272-277
Abstract | Full Text HTML | PDF | PDF w/ Links
Prediction of Complement-Inhibitory Activity of Benzamidines Using Topological and Geometric Parameters
Subhash C. Basak, Brian D. Gute, and Shibnath Ghatak
Journal of Chemical Information and Computer Sciences 1999 39 (2), 255-260
Abstract | Full Text HTML | PDF | PDF w/ Links
Modeling with Semiempirical Molecular Connectivity Terms
Lionello Pogliani
The Journal of Physical Chemistry A 1999 103 (11), 1598-1610
Abstract | Full Text HTML | PDF | PDF w/ Links
Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies
David T. Stanton
Journal of Chemical Information and Computer Sciences 1999 39 (1), 11-20
Abstract | Full Text HTML | PDF | PDF w/ Links
Modeling Properties with Higher-Level Molecular Connectivity Descriptors
Lionello Pogliani
Journal of Chemical Information and Computer Sciences 1999 39 (1), 104-111
Abstract | Full Text HTML | PDF | PDF w/ Links
A New Topological Index for QSPR of Alkanes
Biye Ren
Journal of Chemical Information and Computer Sciences 1999 39 (1), 139-143
Abstract | Full Text HTML | PDF | PDF w/ Links
Prediction of Gas-Chromatographic Retention Indices Using Topological Descriptors
Matevž Pompe, Marjana Novič
Journal of Chemical Information and Computer Sciences 1999 39 (1), 59-67
Abstract | Full Text HTML | PDF | PDF w/ Links
Real-Number Vertex Invariants and Schultz-Type Indices Based on Eigenvectors of Adjacency and Distance Matrices
M. Medeleanu and A. T. Balaban
Journal of Chemical Information and Computer Sciences 1998 38 (6), 1038-1047
Abstract | Full Text HTML | PDF | PDF w/ Links
The Vertex-Connectivity Index Revisited
Dragan Amić and Drago Bešlo, Bono Lučić, Sonja Nikolić, and Nenad Trinajstić
Journal of Chemical Information and Computer Sciences 1998 38 (5), 819-822
Abstract | Full Text HTML | PDF | PDF w/ Links
Some Bounds for the Connectivity Index of a Chemical Graph
O. Araujo, J. A. De la Peña
Journal of Chemical Information and Computer Sciences 1998 38 (5), 827-831
Abstract | Full Text HTML | PDF | PDF w/ Links
On the Calculation of the Molecular Descriptor χ’/χ
Dejan Plavšić, Milan Šoškić, and Nella Lerš
Journal of Chemical Information and Computer Sciences 1998 38 (5), 889-892
Abstract | Full Text HTML | PDF | PDF w/ Links
Polarity-Numbers of Cycle-Containing Structures
István Lukovits and Wolfgang Linert
Journal of Chemical Information and Computer Sciences 1998 38 (4), 715-719
Abstract | Full Text HTML | PDF | PDF w/ Links
Characterization of Isospectral Graphs Using Graph Invariants and Derived Orthogonal Parameters
Krishnan Balasubramanian and Subhash C. Basak
Journal of Chemical Information and Computer Sciences 1998 38 (3), 367-373
Abstract | Full Text HTML | PDF | PDF w/ Links
Design of Topological Indices. Part 10. Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules
Ovidiu Ivanciuc, Teodora Ivanciuc, and Alexandru T. Balaban
Journal of Chemical Information and Computer Sciences 1998 38 (3), 395-401
Abstract | Full Text HTML | PDF | PDF w/ Links
Relationships of Critical Temperatures to Calculated Molecular Properties
Alan R. Katritzky and Lan Mu, Mati Karelson
Journal of Chemical Information and Computer Sciences 1998 38 (2), 293-299
Abstract | Full Text HTML | PDF | PDF w/ Links
Comparison between the Vertex- and Edge-Connectivity Indices for Benzenoid Hydrocarbons
Sonja Nikolić and Nenad Trinajstić, Ivo Baučić
Journal of Chemical Information and Computer Sciences 1998 38 (1), 42-46
Abstract | Full Text HTML | PDF | PDF w/ Links
Algebraic Connections between Topological Indices
Onn Chan, Ivan Gutman, Tao-Kai Lam, and Russell Merris
Journal of Chemical Information and Computer Sciences 1998 38 (1), 62-65
Abstract | Full Text HTML | PDF | PDF w/ Links
Molecular Polarizability. 1. Relationship to Water Solubility of Alkanes and Alcohols
Cao Chenzhong and Li Zhiliang
Journal of Chemical Information and Computer Sciences 1998 38 (1), 1-7
Abstract | Full Text HTML | PDF | PDF w/ Links
Matrix Operator, W(M₁,M₂,M₃), and Schultz-Type Indices
Mircea V. Diudea and Milan Randić
Journal of Chemical Information and Computer Sciences 1997 37 (6), 1095-1100
Abstract | Full Text HTML | PDF | PDF w/ Links
On Characterization of Cyclic Structures
Milan Randić
Journal of Chemical Information and Computer Sciences 1997 37 (6), 1063-1071
Abstract | Full Text HTML | PDF | PDF w/ Links
On the Characterization of Molecular Stereostructure: 1. Cis−Trans Isomerism
Giorgi Lekishvili
Journal of Chemical Information and Computer Sciences 1997 37 (5), 924-928
Abstract | Full Text HTML | PDF | PDF w/ Links
Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach
Alan R. Katritzky, Uko Maran, Mati Karelson, and Victor S. Lobanov
Journal of Chemical Information and Computer Sciences 1997 37 (5), 913-919
Abstract | Full Text HTML | PDF | PDF w/ Links
Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach
Subhash C. Basak, Brian D. Gute, and Gregory D. Grunwald
Journal of Chemical Information and Computer Sciences 1997 37 (4), 651-655
Abstract | Full Text HTML | PDF | PDF w/ Links
Mathematics as a Basis for Chemistry
G. W. A. Milne
Journal of Chemical Information and Computer Sciences 1997 37 (4), 639-644
Abstract | Full Text HTML | PDF | PDF w/ Links
On Characterization of Chemical Structure
Milan Randić
Journal of Chemical Information and Computer Sciences 1997 37 (4), 672-687
Abstract | Full Text HTML | PDF | PDF w/ Links
QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale
Alan R. Katritzky and Lan Mu, Mati Karelson
Journal of Chemical Information and Computer Sciences 1997 37 (4), 756-761
Abstract | Full Text HTML | PDF | PDF w/ Links
Partial Orderings in Chemistry
D. J. Klein and D. Babić
Journal of Chemical Information and Computer Sciences 1997 37 (4), 656-671
Abstract | Full Text HTML | PDF | PDF w/ Links
Dynamic Molecular Shape Analysis of Configurational Transitions Associated with Melting and Premelting of n-Alkane Chains
Gustavo A. Arteca
The Journal of Physical Chemistry B 1997 101 (20), 4097-4104
Abstract | Full Text HTML | PDF | PDF w/ Links
Extension of the Z Matrix to Cycle-Containing and Edge-Weighted Molecular Graphs
Dejan Plavšić, Milan Šoškić, Zorislav -Daković, Ivan Gutman, and Ante Graovac
Journal of Chemical Information and Computer Sciences 1997 37 (3), 529-534
Abstract | Full Text HTML | PDF | PDF w/ Links
Developing Molecular Identification Numbers by an All-Paths Method
Chang-Yu Hu and Lu Xu
Journal of Chemical Information and Computer Sciences 1997 37 (2), 311-315
Abstract | Full Text HTML | PDF | PDF w/ Links
Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure−Property and Structure−Activity Studies
Vikas Sharma, Reena Goswami, A. K. Madan
Journal of Chemical Information and Computer Sciences 1997 37 (2), 273-282
Abstract | Full Text HTML | PDF | PDF w/ Links
Indices of Reciprocal Properties or Harary Indices
Mircea V. Diudea
Journal of Chemical Information and Computer Sciences 1997 37 (2), 292-299
Abstract | Full Text HTML | PDF | PDF w/ Links
Automated Spectrum Simulation Methods for Carbon-13 Nuclear Magnetic Resonance Spectroscopy Based on Database Retrieval and Model-Building Strategies
Robert C. Schweitzer and Gary W. Small
Journal of Chemical Information and Computer Sciences 1997 37 (2), 249-257
Abstract | Full Text HTML | PDF | PDF w/ Links
Neural Network Prediction of the Solvatochromic Polarity/Polarizability Parameter
Daniel Svozil and Jiří G. K Ševčík, Vladimír Kvasnička
Journal of Chemical Information and Computer Sciences 1997 37 (2), 338-342
Abstract | Full Text HTML | PDF | PDF w/ Links
Prediction of Chemical Biotransfer of Organic Chemicals from Cattle Diet into Beef and Milk Using the Molecular Connectivity Index
Deanna L. Dowdy, Thomas E. McKone, and Dennis P. H. Hsieh
Environmental Science & Technology 1996 30 (3), 984-989
Abstract | Full Text HTML | PDF | PDF w/ Links
The Discrimination Ability of Some Topological and Information Distance Indices for Graphs of Unbranched Hexagonal Systems
Elena V. Konstantinova
Journal of Chemical Information and Computer Sciences 1996 36 (1), 54-57
Abstract | Full Text HTML | PDF | PDF w/ Links
Structure−Odor Relationships
Karen J. Rossiter
Chemical Reviews 1996 96 (8), 3201-3240
Abstract | Full Text HTML | PDF | PDF w/ Links
Indicators for Atoms Included in Cycles
István Lukovits
Journal of Chemical Information and Computer Sciences 1996 36 (1), 65-68
Abstract | Full Text HTML | PDF | PDF w/ Links
Modeling Purines and Pyrimidines with the Linear Combination of Connectivity Indices−Molecular Connectivity “LCCI-MC” Method
Lionello Pogliani
Journal of Chemical Information and Computer Sciences 1996 36 (6), 1082-1091
Abstract | Full Text HTML | PDF | PDF w/ Links
On Highly Discriminating Molecular Topological Index
Chang-Yu Hu and Lu Xu
Journal of Chemical Information and Computer Sciences 1996 36 (1), 82-90
Abstract | Full Text HTML | PDF | PDF w/ Links
Topological Indices Based on the Line Graph of the Molecular Graph
Ivan Gutman and Ernesto Estrada
Journal of Chemical Information and Computer Sciences 1996 36 (3), 541-543
Abstract | Full Text HTML | PDF | PDF w/ Links
A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient
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Journal of Chemical Information and Computer Sciences 1996 36 (4), 850-853
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Correlations of Molecular Connectivity Indices with Toxicities of Organic Nitriles
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Article

Characterization of molecular branching