On characterization of chemical structure

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 4, 1997, Pages 672-687

  Randić, Milan ^a  

^a DRAKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000570190     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960174t     Document Type: Article

References (159)

1. Planck, M. Survey of Physical Theory; Dover Publ.: New York, 1960.
2. Platt, J. R. Prediction of isomeric differences in paraffin properties. J. Chem. Phys. 1952, 56, 328-336.
3. Chemical Applications of Graph Theory; Balaban, A. T., Ed.; Academic Press: London, 1976.
4. Randić, M. Characterization of atoms, molecules and classes of molecules based on paths enumerations. MATCH, 1979, 7, 5-64.
5. Trinajstic, N. Chemical Graph Theory; CRC Press: Boca Raton, Fl, 1992.
6. Randić, M.; Wilkins, C. L. Graph theoretical ordering of structures as a basis for systematic searches for regularities in molecular data. J. Phys. Chem. 1979, 83, 1525-1540.
7. Hosoya, H. Topological index. A newly proposed quantity characterizing topological nature of structural isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-2339.
8. Randić, M. On characterization of molecular branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
9. Kier, L. B.; Hall, H. L. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976.
10. Kier, L. B.; Hall, H. L. Molecular Connectivity in Structure-Activity Analysis; Research Studies Press: Letchworth, 1986.
11. Wiener, H. Structural determination of paraffin boiling points. J. Am. Chem. Soc. 1947, 69, 17-20.
12. Kier, L. B.; Murray, W. J.; Randić, M.; Hall, L. H. Molecular Connectivity V: Connectivity series concept applied to density. J. Pharm. Sci. 1976, 65, 1226-1230.
13. Randić, M.; Basak, S. C. Search for empirical descriptors for heteroatoms in QSAR. Work in progress.
14. Randić, M. On computation of optimal parameters for multivariate analysis of structure-property relationship. J. Comput. Chem. 1991, 12, 970-980.
15. Randić, M.; Dobrowolski, J. Cz. Optimal molecular connectivity descriptors for nitrogen containing molecules. J. Math. Chem. Submitted for publication.
16. Balaban, A. T. Chemical graphs. 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties. Math. Chem. (MATCH) 1986, 21, 115-122.
17. Randić, M. Linear combination of path numbers as molecular descriptors. New J. Chem. Submitted for publication.
18. Barysz, M.; Jashari, G.; Lall, R. S.; Srivastava, V. K.; Trinajstić, N. On the distance matrix of molecules containing heteroatoms. In Chemical Applications of Topology and Graph Theory; King R. B., Ed.; Elsevier: Amsterdam, 1983; pp 222-230.
19. Timmermans, B. M. W. M.; van Zweiten, P. A. Quantitative structure-activity relationship in centrally acting imidazolidines structurally related to clonidine. J. Med, Chem. 1977, 20, 1636-1644.
20. Randić, M. Novel graph theoretical approach to heteroatoms in quantitative structure-activity relationships. Chemometrics Intel. Lab. Systems 1991, 10, 213-227.
21. Topliss, J. G.; Edwards, P. Chance factors in studies of quantitative structure-activity relationships. J. Med. Chem. 1979, 22, 1238-1244.
22. Randić, M. Compact molecular descriptors. Acta Pharm. Submitted for publication.
23. Kohn, M. C. Strategies for computer modeling. Bull. Math. Biol. 1986, 48, 417-426.
24. Randić, M. Comparative regression analysis. Regressions based on a single descriptor. Croat. Chem. Acta 1993, 66, 289-312.
25. Hotelling. H. Analysis of a complex of statistical variables into principal components. J. Educ. Psychol. 1933, 24, 417-441 and 489-520.
26. Needham, D. E.; Wei, I.-C.; Seybold, P. G. Molecular modeling of the physical properties of the alkanes. J. Am. Chem. Soc. 1988, 110, 4186-4194.
27. Randić, M. Resolution of ambiguities in structure-property studies by use of orthogonal descriptors. J. Chem. Inf. Comput. Sci. 1991, 31, 311-320.
28. Randić, M. Orthogonal molecular descriptors. New J. Chem. 1991, 15, 517-525.
29. Randić, M. Search for Optimal Molecular Descriptors. Croat. Chem. Acta 1991, 64, 43-54.
30. Randić, M. Correlation of enthalpy of octanes with orthogonal connectivity indices. J. Mol. Struct. (Theochem) 1991, 233, 45-59.
31. Randić, M. Chemical Structure-What is she? J. Chem. Educ. 1992, 69, 713-718.
32. Randić, M.; Seybold, P. G. Molecular shape as a critical factor in stracture-property-activity studies. SAR and QSAR 1993, 1, 77-85.
33. Randić, M.; Trinajstic, N. Isomeric variations in alkanes: boiling points of nonanes. New J. Chem. 1994, 18, 179-189.
34. Randić, M. Fitting of nonlinear regressions by orthogonalized power series. J. Comput. Chem. 1993, 14, 363-370.
35. Randić, M. Curve-fitting paradox. Int. J. Quant. Chem: Quant. Biol. Symp. 1994, 21, 215-225.
36. Randić, M. Similarity methods of interest in chemistry. In Mathematical Methods in Contemporary Chemistry; Kuchanov, S. I., Ed.; Gordon & Breach: Amsterdam, 1996.
37. Randić, M. Quantitative structure-property relationship. Boiling points of planar benzenoids. New J. Chem. 1996, 20, 1001-1009.
38. Randić, M.; Razinger, M. On characterization of three-dimensional molecular structure. In From Chemical Topology to Three-Dimensional Geometry; Balaban, A. T., Ed.; Plenum Press: New York, 1997; pp 159-236.
39. Pogliani, L. Modeling with special descriptors derived from a medium-sized set of connectivity indices. J. Phys. Chem. 1996, 100, 18065-18077.
40. Pogliani, L. Modeling purines and pirimidines with the linear combination of connectivity indices. J. Chem. Inf. Comput. Sci. 1996, 36, 1082-1091.
41. Pogliani, L. A Strategy for molecular modeling of a physicochemical property using linear combination of connectivity indexes. Croat. Chem. Acta 1996, 69, 95-109.
42. Pogliani, L. Molecular modeling by linear combinations of connectivity indices. J. Phys. Chem. 1995, 99, 925-937.
43. Pogliani, L. Molecular connectivity descriptors of the physicochemical properties of the α-amino acids. J. Phys. Chem. 1994, 98, 1494-1499.
44. Pogliani, L. Structure property relationships of amino acids and some dipeptides. Amino Acids 1994, 6, 141-153.
45. Pogliani, L. Curr. Top. Pept., Prot. Res. 1994, 1, 119.
46. Pogliani, L. Molecular connectivity model for determination of physicochemical properties of α-amino acids. J. Phys. Chem. 1993, 97, 6731-6736.
47. Pogliani, L. Molecular connectivity: treatement of electronic structure of amino acids. J. Pharm. Sci. 1992, 81, 967-969.
48. Šoškić, M.; Plavšić, D.; Trinajstic, N. 2-Difluoromethylthio-4,6-bis-(monoalkylamino)-1,3,5-triazines as inhibitors of Hill reaction: A QSAR study with orthogonal descriptors. J. Chem. Inf. Comput. Sci. 1996, 36, 146-150.
49. Lučić, B.; Nikolić, S.; Trinajstić, N.; Juretić, D. The structure-property models can be improved using orthogonal descriptors. J. Chem. Inf. Comput. Sci. 1995, 35, 532-538.
50. Amić, D.; Davidović-Amić, D.; Jurić, A.; Lučić, B.; Trinajstić, N. Structure-Activity correlation of flavone derivarives for inhibition of cAMP phosphodiesterase. J. Chem. Inf. Comput. Sci. 1995, 35, 1034-1038.
51. Amić, D.; Davidović-Amić, D; Trinajstić, N. Calculation of retention times of anthocyanins with orthogonalized topological indices. J. Chem. Inf. Comput. Sci. 1995, 35, 136-139.
52. Mathematical Chemistry; Klein, D. J., Randić, M., Eds.; VCH: Weinheim, 1990.
53. Randić, M. In search of structural invariants. J. Math. Chem. 1992, 9, 97-146.
54. Randić, M.; Trinajstić, N. In search for graph invariants of chemical interest. J. Mol. Struct. (Theochem) 1993, 300, 551-571.
55. Randić, M. Graphical enumeration of conformations of chains. Int. J. Quant. Chem: Quant. Biol. Symp. 1980, 7, 187-197.
56. Zhu, H.-Y.; Klein, D. J. Graph-geometric invariants for molecular structure. J. Chem. Inf. Comput. Sci. 1996, 36, 1067-1075.
57. Tratch, S. S.; Stankevich, M. I.; Zefirov, N. S. Combinatorial models and algorithms in chemistry. The expanded Wiener Number - A novel topological index. J. Comput. Chem. 1990, 11, 899-908.
58. Hall, L. H. Computational aspects of molecular connectivity anbd its role in structure-property modeling. Computational Chemical Graph Theory; Rouvray, D. H., Ed.; Nova Scientific: New York, 1990; pp 202-233.
59. Randić, M. Novel molecular descriptor for structure-property studies. Chem. Phys. Lett. 1993, 211, 478-483.
60. Randić, M.; Guo, X.; Oxley, T.; Krishnapriyan, H. Wiener matrix: Source of novel graph invariants. J. Chem. Inf. Comput. Sci. 1993, 33, 709-716.
61. Klein, D. J.; Randić, M. Resistance distance. J. Math. Chem. 1993, 12, 81-95
62. Randić, M.; Guo, X.; Oxley, T.; Krishnapriyan, H.; Naylor, L. Wiener matrix invariants. J. Chem. Inf. Comput: Sci. 1994, 34, 361-367.
63. Randić, M. Hosoya matrix - a source of new molecular descriptors. Croat. Chem. Acta 1994, 67, 415-429.
64. Randić, M.; Kleiner, A. F.; DeAlba, L. M. Distance/distance matrices. J. Chem. Inf. Comput. Sci. 1994, 34, 277-286. (For errata see ref 133).
65. Randié, M. Restricted random walks on graphs. Theor. Chim. Acta 1995, 92, 97-106.
66. Amić, D.; Trinajstić, N. On the detour matrix. Croat. Chem. Acta 1995, 68, 53-62.
67. Jiang, Y.; Zhu, H. Evaluation of pattern indices. J. Chem. Inf. Comput. Sci. 1994, 34, 377-380.
68. Trinajstić, N.; Babić, D.; Nikolić, S.; Plavšić, D.; Amić, D.; Mihalić, Z. The Laplacian matrix in chemistry. J. Chem. Inf. Comput. Sci. 1994, 34, 368-376.
69. Plavšić, D.; Nikolić, S.; Trinajstić, N.; Mihalić, Z. On the Harary index for characterization of chemical graphs. J. Math. Chem. 1993, 12, 235-250.
70. Estrada, E. Graph theoretical invariant of Randić revisited. J. Chem. Inf. Comput. Sci. 1995, 35, 1022-1025.
71. Yao, Y. Y.; Xu, L.; Yang, Y. Q.; Yuan, X. S. Study on structure-activity relationship of organic compounds. Three new topological indices and their application. J. Chem. Inf. Comput. Sci. 1993, 33, 478-483.
72. Ivanciuc, O.; Balaban, T.-S.; Balaban, A. T. Design of topological indices. Part 4. Reciprocal distance matrix related local vertex invariants and topological indices. J. Math. Chem. 1993, 12, 309-318.
73. Kier, L. B.; Hall, L. H. An atom-centered index for drug QSAR models. In Advances in Drug Design; Testa, B.; Ed.; Academic Press: 1992; Vol. 22.
74. Estrada, E. Edge adjacency relationships and novel topological index related to molecular volume. J. Chem. Inf. Comput. Sci. 1995, 35, 31-33.
75. Xu, L.; Tao, Y. T.; Wang, H.-M. New topological index and prediction of phase transfer for protonated amines and tetraalkylamine ions. J. Chem. Inf. Comput. Sci. 1993, 33, 45-49.
76. Schultz, H. P. Topological organic chemistry. 1. Graph theory and topological indices of alkanes. J. Chem. Inf. Comput. Sci. 1989, 29, 277-288.
77. Müller, W. R.; Szymanski, K.; Knop, J. V.; Trinajstić, N. Molecular topological index. J. Chem. Inf. Comput. Sci. 1990, 30, 160-163.
78. Lukovits, I.; Linert, W. A novel definition of hyper-Wiener index for cycles. J. Chem. Inf. Comput. Sci. 1994, 34, 899-902.
79. Khadikar, P. V.; Deshpande, N. V.; Kale, P. P.; Dobrynin, A.; Gutman, I; Domotor, G. The Szeged index and an analogy with Wiener index. J. Chem. Inf. Comput. Sci. 1995, 35, 547-550.
80. Lukovits, I. The generalized Wiener index for molecules containing double bonds and the partition coefficients. Rep. Mol. Theory 1990, 1, 127-131
81. Klein, D. J.; Lukovits, I.; Gutman, I. On the definition of the hyper-Wiener index for cycle-containing structures. J. Chem. Inf. Comput. Sci. 1995, 35, 50-52.
82. Diudea, M. V. Wiener and hyper-Wiener numbers in a single matrix. J. Chem. Inf. Comput. Sci. 1996, 36, 833-836.
83. Mohar, B.; Babić, D.; Trinajstić, N. A novel definition of the Wiener index for trees. J. Chem. Inf. Comput. Sci. 1993, 33, 153-154.
84. Maier, B. J. Wiener and Randić topological indices for graphs. J. Chem. Inf. Comput. Sci. 1992, 32, 87-90.
85. Herman, A.; Zinn, P. List operations on chemical graphs. 6. Comparative study of combinatorial topological indexes of the Hosoya type. J. Chem. Inf. Comput. Sci. 1995, 35, 551-560.
86. Randić, M.; Morales, D. A.; Araujo, O. Higher order Fibonacci numbers. J. Math. Chem. 1996, 20, 79-94.
87. 2Z and the Hosoya Z index. J. Chem. Inf. Comput. Sci. 1996, 36, 1118-1122.
88. Stakhov, A. P. Introduction into algorithmic measurement theory, Soviet Radio Publ.: Moscow, 1977.
89. Yang, Y.-Q.; Xu, L.; Hu, C.-Y. Extended adjacency matrix indices and their applications. J. Chem. Inf. Comput. Sci. 1994, 34, 1140-1145.
90. Diudea, M. V. Molecular topology. 16. Layer matrices in molecular graphs, J. Chem. Inf. Comput. Sci. 1994, 34, 1064-1071.
91. Diudea, M. V. Molecular topology. 17. Layer matrices of Walk degrees. J. Chem. Inf. Comput. Sci. 1994, 34, 1072-1078.
92. Kirby, E. C. Sensitivity of topological indices to methyl group branching in octanes and azulenes, or what does a topological index index? J. Chem. Inf. Comput. Sci. 1994, 34, 1030-1035.
93. Balaban, A. T. Local versus global (i.e., atomic versus molecular) numerical modeling of molecular graphs. J. Chem. Inf. Comput. Sci. 1994, 34, 398-402.
94. Balaban, A. T. Lowering the intra- and intermolecular degeneracy of topological invariants. Croat. Chem. Acta 1993, 66, 447-458.
95. Balaban, A. T. Using real numbers as vertex invariants for third generation topological indices. J. Chem. Inf. Comput. Sci. 1992, 32, 28-23.
96. Randić, M. Representation of molecular graphs by basic graphs. J. Chem. Inf. Comput. Sci. 1992, 32, 57-69.
97. Baskin, I. I.; Gordeeva, E. V.; Devdariani, R. O.; Zefirov, N. S.; Palyulin, V. A.; Stankevich, M. I. Solving the inverse problem of structure-property relations for the case of topological indices. Dokl. Akad. Nauk. USSR 1989, 307, 613-617.
98. Zefirov, N. S.; Palyulin, V. A.; Ranchenko, E. V. Problem of generation of structures with specified properties, solution of the inverse problem for Balaban Centric index. Dokl. Acad. Nauk SSSR 1991, 316, 921-924.
99. Skvortosova, M. L.; Baskin, I. I.; Slovokhtova, O. L.; Palyulin, V. A.; Zefirov, N. S. Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier indices). J. Chem. Inf. Comput. Sci. 1993, 33, 630-634.
100. Hall, L. H.; Kier, L. B. Generation of molecular structure from a graph based QSAR equation. Quant. Struct.-Act. Relat. 1993, 12, 60-66.
101. Kier, L. B.; Hall, L. H.; Frazer, J. W. Design of molecules from quantitative structure-activity relationship models. 1. Information transfer between path and vertex degree counts. J. Chem. Inf. Comput. Sci. 1993, 363, 143-147.
102. Kier, L. B.; Hall, L. H.; Frazer, J. W. Design of molecules from quantitative structure-activity relationship models. 2. Derivation and proof of information transfer relating equations. J. Chem. Inf. Comput. Sci. 1993, 363, 148-152.
103. Kier, L. B.; Hall, L. H.; Frazer, J. W. Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: Path 3. J. Chem. Inf. Comput. Sci. 1993, 363, 598-603.
104. Kvasnička, V.; Pospichal, J. Simulated annealing construction of molecular graphs with required properties. J. Chem. Inf. Comput. Sci. 1996, 36, 516-526.
105. Lukovits, I. Toward reconstruction of trees by using graph invariants. J. Chem. Inf. Comput. Sci. 1994, 34, 287-289.
106. Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. Evolutionary design of molecules with desired properties using genetic algorithm. J. Chem. Inf. Comput. Sci. 1995, 35, 188-195.
107. Randić, M.; Plavšić, D.; Razinger, M. Double invariants. Math. Chem (MATCH) In press.
108. Randić, M. On molecular branching. Acta Chim. Sloven. In press.
109. Randić M. J. Math. Chem. Submitted for publication.
110. Katritzky, A. R.; Gordeeva, E. V. Traditional topological indices vs. electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research. J. Chem. Inf. Comput. Sci. 1993, 33, 835-857.
111. Basak, S. C.; Magnuson, V. R.; Niemi, G. J.; Regal, R. R. Determining structural similarity of chemicals using graph theoretic indices. Discrete Appl. Math. 1988, 19, 17-44.
112. Basak, S. C.; Grunwald, G. D. Molecular similarity and estimation of molecular properties. J. Chem. Inf. Comput. Sci. 1995, 35, 366-372.
113. Basak, S. C.; Gute, B. D.; Grunwald, G. D. A comparative study of topological and geometrical parameters in estimating normal boiling point and octanol/water partition coefficient. J. Chem. Inf. Comput. Sci. 1996, 36, 1054-1060.
114. Crippen, G. M.; Havel, T. F. Distance Geometry and Molecular Conformations; Research Studies Press/Wiley: Taunton, Sommerset, England, 1988.
115. Ghose, A. K.; Crippen, G. M. Distance geometry QSAR: Current achievements and future extensions. In QSAR and Strategies in the Design of Bioactive Compounds; Seydel, J. K., Ed.; VCH: 1985; pp 116-119.
116. Balasubramanian, K. Geometry-dependent characteristic polynomial of molecular structures. Chem. Phys. Lett. 1990, 169, 224-228.
117. Randić, M. Molecular topographic descriptors. Stud. Phys. Theor. Chem. 1988, 54, 101-108.
118. Randić, M. On the characterization of three-dimensional structures. Int. J. Quant. Chem: Quant. Biol. Symp. 1988, 15, 201-208.
119. Randić, M.; Jerman-Blažič, B.; Trinajstić, N. Development of 3-dimensional molecular descriptors. Comput. Chem, 1990, 14, 237-246.
120. Bogdanov, B. On the three-dimensional Wiener number. J. Math. Chem. 1989, 3, 299-309.
121. Bogdanov, B.; Nikolić, S.; Trinajstić, N. On the three-dimensional Wiener number. A comment. J. Math. Chem. 1990, 5, 305-306.
122. Mihalić, Z.; Veljan, D.; Amie, D.; Nikolić, S.; Plavšić, D.; Trinajstić, N. The distance matrix in chemistry. J. Math. Chem. 1992, 11, 223.
123. Pogliani, L. On a graph theoretical characterization of cis/trans isomers. J. Chem. Inf. Comput. Sci. 1994, 34, 801-804.
124. Diudea, M. V.; Horvath, D.; Graovac, A. Molecular topology. 15. 3D distance matrices and related topological indices. J. Chem. Inf. Comput. Sci. 1995, 35, 129-135.
125. Estrada, E. Three-dimensional molecular descriptors based on charge density weighted graphs. J. Chem. Inf. Comput. Sci. 1995, 35, 708-713.
126. Nikolić, S.; Trinajstić, N.; Mihalić, Z.; Carter, S. On the geometric distance matrix and the corresponding structural invariants of molecular systems. Chem. Phys. Lett. 1991, 176, 21-28.
127. Schultz, H. P.; Schultz, E. B.; Schultz, T. P. Topological organic chemistry. 10. Graph theory and topological indices of conformational isomers. J. Chem. Inf. Comput. Sci. 1996, 36, 996-1000.
128. Randić, M.; Razinger, M. Molecular topographic indices. J. Chem. Inf. Comput. Sci., 1995, 35, 140-147.
129. Randić, M. Molecular shape profiles. J. Chem. Inf. Comput. Sci. 1995, 35, 373-382.
130. Randić, M. Molecular profiles. Novel geometry-dependent molecular descriptors. New J. Chem. 1995, 19, 781-791.
131. Randić, M. On characterization of the conformations of nine-membered rings. Int. J. Quant. Chem: Quant. Biol. Symp. 1995, 22, 61-73.
132. Randić, M. Molecular bonding profiles. J. Math. Chem. 1996, 19, 375-392.
133. Randić, M. Quantitative structure-activity relationship. Boiling points of planar benzenoids. New J. Chem, 1996, 20, 1001-1009.
134. Randić, M.; Krilov, G. Bond profiles for cuboctahedron and twist cuboctahedron. Int. J. Quant. Chem: Quant. Biol. Symp. 1996, 23, 1851-1863.
135. Randić, M.; Krilov, G. On characterization of molecular surface. Int. J. Quant. Chem: Quant. Biol. Symp. 1997, 24 In press.
136. Randić, M. Fullerene profiles; Fullerene Sci., Techn. Submitted for publication.
137. Ružička, L.; Prelog, V. Helv. Chim. Acta 1944, 27, 66.
138. Lovasz, L.; Pelikan, J. On the eigenvalue of trees. Period. Math. Hung. 1973, 3, 175-182.
139. In ref 63 in Table 2 and Table 3 the labels CCC and CTC have to be exchanged.
140. Li, H.; Helling, R.; Tang, C.; Wingreen, N. Emergence of preferred structures in a simple model of protein folding. Science 1996, 273, 666-669.
141. Borman, S. Protein folding model focuses on "designability," Chem., Eng. News, 1966, August 12, p 36.
142. Kardar, M. Which came first, protein sequence or structure? Science 1966, 273, 610.
143. Randić, M.; Krilov, G. On Characterization of 3-D structure of proteins. Chem. Phys. Lett. In press.
144. Randić, M.; Krilov, G. On characterization of the folding of proteins. Presented at 7th International Conference on Mathematical Chemistry. Girone, Spain, May 26-31.
145. Randić, M. Topological indices. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Editor-in-Chief; J. Wiley and Sons: London, In press.
146. Wold, H. Eur. Econ. Rev. 1974, 5, 67
147. Hansch, C.; Leo, A. Exploring QSAR, Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, D.C., 1995.
148. Skagerberg, B.; Dunn III, W. J.; Hellberg, S.; Wold, S. The PLS data analytic method in QSAR. In QSAR and Strategies in the Design of Bioactive Compounds; Seydel, J. K., Ed.; VCH: 1985; pp 305-310.
149. Zupan, J.; Geisteger, J. Neural Networks: A new method for solving chemical problems or just a passing phase? Anal. Chim. Acta 1991, 248, 1-30.
150. Zupan, J.; Geisteger, J. Neural Networks for Chemists; VCH Publishers: New York, 1993.
151. Holland, J. Adaptation in Natural and Articial Systems; University of Michigan Press: Ann Arbor, MI, 1975.
152. Devillers, J. Genetic algorithms in computer-aided molecular design. Genetic Algorithms in Molecular Modeling; Academic Press: Devillers, J., Ed.; London, 1996; pp 131-157.
153. Hopfinger, A. J.; Patel, H. C. Application of genetic algorithms to the general QSAR problem and to guiding molecular diversity experiments. Genetic Algorithms in Molecular Modeling; Academic Press: Devillers, J., Ed.; London, 1996; pp 131-157.
154. Kier, L. B.; Cheng, C.-K. A cellular automata model of water. J. Chem. Inf. Comput. Sci. 1994, 34, 647-652.
155. Kier, L. B.; Cheng, C.-K. A cellular automata model of aqueous solution. J. Chem. Inf. Comput. Sci. 1994, 34, 1334-1337.
156. Kier, L. B.; Cheng, C.-K. A cellular automata model of hydrophobic effect. Pharm. Res. 1995, 12, 615-620.
157. Kier, L. B.; Cheng, C.-K. A cellular automata model of disolution. Pharm. Res. 1995, 12, 1521-1525.
158. Cheng, C.-K.; Kier, L. B. A cellular automata model of oil-water partitioning. J. Chem. Inf. Comput. Sci. 1995, 35, 1054-1059.
159. Randić, M. Orthosimilarity. J. Chem. Inf. Comput. Sci. 1996, 36, 1092-1097.