Issues in representation of molecular structure: The development of molecular connectivity

Journal of Molecular Graphics and Modelling

Volumn 20, Issue 1, 2001, Pages 4-18

  Hall, Lowell H ^a   Kier, Lemont B ^b  

^a EASTERN NAZARENE COLLEGE   (United States)

^b VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

Chi indices; Molecular connectivity; QSAR; Structure representation; Structure activity relationship; Valence values

Indexed keywords

ELECTRONS;

MOLECULAR CONNECTIVITY;

MOLECULAR STRUCTURE;

ATOMIC PARTICLE; CHEMICAL STRUCTURE; COMPUTER GRAPHICS; COMPUTER PROGRAM; ELECTRON; INFORMATION PROCESSING; METHODOLOGY; MODEL; MOLECULAR INTERACTION; PRIORITY JOURNAL; REVIEW; STRUCTURE ACTIVITY RELATION;

EID: 0034778812     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00097-3     Document Type: Article

References (83)

1. On characterization of molecular branching
2. Molecular connectivity. I. Relationship to nonspecific local anesthesia
3. Molecular connectivity. II. Relationship to water solubility and boiling point
4. Molecular connectivity. VII. Specific treatment of heteroatoms
5. Historical development of topological indices
6. Structural determination of paraffin boiling points
7. Prediction of isomeric differences in paraffin properties
8. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons
9. Graph theory and molecular orbital XII acyclic polyenes
10. The connectivity index 25 years after
11. Overall connectivity - A next generation molecular connectivity
12. New trends in molecular connectivity
13. Development of molecular connectivity and the role of creativity
14. The action of anesthetics on excitable membranes: A quantum-mechanical analysis
15. A hierarchical approach to the development of QSAR models using topological, geometrical and quantum mechanical parameters
16. Use of topostructural, topochemical and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach
17. Prediction of complement-inhibitory activity of benzamidines using topological and geometric parameters
18. General definition of valence delta-values for molecular connectivity
19. Derivation and significance of valence molecular connectivity
20. The molecular connectivity chi and kappa shape indices
21. Response surface analysis of bioconcentration by chlorinated organics using molecular connectivity
22. Molecular connectivity and structure-activity relationship of general anesthetics
23. Comparison of several topological indexes with molecular surface area in aqueous solution estimation
24. The relationship of pi-binding with molecular connectivity in hydrocarbons
25. Molecular connectivity and it correlation with physicochemical properties. 1. Boiling points of saturated aliphatic carboxylic acids
26. Structure-activity studies on the mutagenicity of nitrosamines using molecular connectivity
27. Structure-toxicity relationships of selected nitrogenous heterocyclic compounds. III. Relations using molecular connectivity
28. Molecular connectivity of phenols and their toxicity to fish
29. Molecular connectivity study of muscarinic receptor affinity of acetylcholine antagonists
30. QSAR investigation of benzene toxicity to fathead minnow using molecular connectivity
31. Predicting properties of molecules using graph invariants
32. Evaluation of an empirical structure-activity relationship for property prediction in a structurally diverse group of local anesthetics
33. An empirical method of structure-activity correlation for polysubstituted cyclic compounds using Wiswesser line notation
34. Intermolecular accessibility: The meaning of molecular connectivity
35. Molecular connectivity: Intermolecular accessibility and encounter simulation
36. Characterization of atoms, molecules, and classes of molecules based on path enumerations
37. Molecular connectivity chi indices for database analysis and structure-property modeling
38. Determining structural similarity of chemicals using graph-theoretic indices
39. Predicting properties of molecules using graph invariants
40. Molecular modeling of the physical properties of the alkanes
41. Explorations of molecular structure-property relationships
42. Molecular structure-property relationships
43. On the physical properties of halogenated hydrocarbons
44. max) of halogenated methanes
45. Using real numbers as vertex invariants for third generation topological indexes
46. Correlations using topological indices based on real graph invariants
47. Topological indices based on topological distances in molecular graphs
48. Information theory, distance matrix, and molecular branching
49. Isomer discrimination by topological information theory
50. Overall connectivity and topological complexity: A new tool for QSPR/QSAR
51. Topological approach to drug design
52. Topological approach to analgesia
53. New analgesics designed by molecular topology
54. New cytostatic agents obtained by molecular topology
55. Molecular connectivity model for determination of isoelectric point of amino acids
56. Molecular connectivity: Treatment of electronic structure of amino acids
57. Molecular connectivity model for determination of physicochemical properties of α-amino acids
58. Modeling purines and pyrimidines with the linear combination of connectivity-molecular connectivity LCCI-MCI method
59. From molecular connectivity indices to semi-empirical connectivity terms: Recent trends in graph theoretical descriptors
60. A molecular connectivity study of electron density in alkanes
61. Molecular connectivity and substructure analysis
62. Molecular connectivity of phenols and their toxicity to fish
63. QSAR modeling of HIV-1 binding using only topological descriptors: The E-state model
64. A priori prediction of activity for HIV protease inhibitors employing for energy minimization in the active site
65. Modeling the toxicity of amide herbicides using the electrotopological state
66. Accurate prediction of n-octanol/water partition coefficients using neural network algorithms and atom type E-state atom indices
67. Design of molecules from quantitative structure-activity relationship models. I. Information transfer between path and vertex degree counts
68. Design of molecules from quantitative structure-activity relationship models. II. Derivation and proof of information transfer relating equations
69. Design of molecules from quantitative structure-activity relationship models. III. Role of higher-order path counts: Path three
70. The generation of molecular structures for a graph-based equation
71. Degree set generation for chemical graphs