Modeling Molecular Properties by Cluj Indices

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Volumn 41, Issue , 2000, Pages 151-188

  Jäntschi, Lorentz ^a   Katona, Gabriel ^b   Diudea, Mircea V ^c  

^a Technical University

^b BIOS Research and Production Center   (Romania)

^c BABE BOLYAI UNIVERSITY   (Romania)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0010000077     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (48)

1. Free, S. M.; Wilson, J. W. A mathematical contribution to structure-activity studies, J. Med. Chem. 1964, 7, 395.
2. Gao, C.; Govind, R.; Tabak, H. H. Application of the group contribution method for predicting the toxicity of organic chemicals. Environmental Toxicol. Chem. 1992, 11, 631-636.
3. Kalivas, J. H.; Sutter, J. M.; Roberts, N. Global optimization by simulated annealing with wavelength selection for ultraviolet-visible spectrophotometry, Anal. Chem. 1989, 61, 2024-2030.
4. Kalivas, J. H. generalized simulated annealing for calibration sample selection from an existing set and orthoginization of undesigned experiments. J. Chemometrics, 1991, 5, 37-48.
5. Sutters, J. M.; Dixon, S. L.; Jurs, P. C. Automated descriptor selection for Quantitative Structure-Activity Relationships, using generalized simulated annealing, J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
6. Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms as a strategy for feature selection. J. Chemom. 1992, 6, 267.
7. Lucasius, C. B.; Kateman, G. Undersanding and using genetic algorithms. Part 1. Concepts, properties and context. Chemom. Intell. Lab. Sys. 1993, 19, 1.
8. u : source of various graph descriptors, Commun. Math. Comput. Chem. (MATCH), 1997, 35, 169-183.
9. Diudea, M.V.; Minailiuc, O.; Katona, G.; Gutman, I. Szeged matrices and related numbers, Commun. Math. Comput. Chem. (MATCH). 1997, 35, 129-143.
10. Diudea, M.V. Cluj matrix invariants, J. Chem. Inf. Comput. Sci. 1997, 37, 300-305.
11. Diudea, M.V.; Pârv, B.; Topan, M.I. Derived Szeged and Cluj indices, J. Serb. Chem. Soc. 1997, 62, 267-276.
12. Diudea, M.V.; Gutman, I. Wiener-type tpological indices, Croat. Chem. Acta 1998, 71, 21-51.
13. (M1,M2,M3) Coll. Sci. Papers Fac. Sci. Kragujevac 1997, 19, 95-107.
14. Gutman, I.; Diudea, M.V. Defining Cluj matrices and Cluj matrix invariants, J. Serb. Chem. Soc. 1998, 63, 497-504.
15. Diudea, M.V.; Parv, B.; Gutman, I. Detour-Cluj matrix and derived invariants, J.Chem.Inf.Comput.Sci. 1997, 37, 1101-1108.
16. Diudea, M.V.; Katona, G.; Lukovits, I.; Trinajstić, I. Detour and Cluj-detour indices, Croat. Chem. Acta 1998, 71, 459-471.
17. Minailiuc, O.; Katona, G.; Diudea, M.V.; Strunje, M., Graovac, A.; Gutman, I. Szeged fragmental indices, Croat. Chem. Acta 1998, 71, 473-488.
18. Horn, R.A.; Johnson, C.R. Matrix Analysis; Cambridge Univ. Press, Cambridge, 1985.
19. Diudea, M. V.; Gutman, I.; Jäntschi, L. Molecular Topology, Nova Science, Huntington, New York, (in press).
20. Sears, F.W.; Zemansky, M.W.; Young, H.D. University Physics, fifth edition, Addison - Wesley Publishing Company, USA-Canada, 1976.
21. Golender, V.; Vesterman, B.; Vorpagel, E. APEX-3D Expert system for drug design. Network Science, 1996, Jan, http:\\ www.netsci.org/ Science/ Compchem/ feature09.html.
22. Rose, V.S.; Wood, J. Generalized cluster significance analysis and stepwise cluster significance analysis with conditional probabilities. Quant. Struct.-Act. Relat. 1998, 17, 348-356.
23. Young, H.D. Statistical Treatment of Experimental Data. McGraw-Hill, New York, 1962.
24. Reif, F. Fundamentals of Statistical and Thermal Physics, McGraw-Hill, Chap.1 New York, 1965.
25. Diudea, M.V.; Silaghi-Dumitrescu, I.; Valence group electronegativity as a vertex discriminator. Rev. Roumaine Chim. 1989, 34, 1175-1182.
26. Diudea M.V.; Kacso I.E.; Topan M.I. Molecular topology. 18. A Qspr/Qsar study by using new valence group carbon-related electronegativities. Rev. Roum. Chim. 1996, 41, 141-157.
27. Crawford, F.S.Jr.; Waves, Berkeley Physics Course, Newton, Massachusetts, vol. 3, 1968.
28. Ivanciuc, O. 3D QSAR models, in QSPR/QSAR studies by molecular descriptors, Ed. Diudea, M.V. Nova Science, Huntington, New York, (in press).
29. Hopfield, J.J. Neural networks and physical systems with emergent collective computational abilities. Proc. Natl. Acad. Sci. U.S.A. 1982, 79, 2554-2558.
30. Zupan, J.; Gasteiger, J. Neural networks: a new method for solving chemical problems or just a passing phase? Anal. Chim. Acta 1991, 248, 1-30.
31. Gasteiger, J.; Zupan, J. Neural networks in chemistry. Angew. Chem. Int. Ed. Engl. 1993, 32, 503-527.
32. Zupan, J.; Gasteiger, J. Neural Networks for Chemists; VCH: Weinheim, 1993.
33. Bulsari, A.B. Neural Networks for Chemical Engineers; Elsevier: Amsterdam, 1995.
34. Devillers, J. Neural Networks in QSAR and Drug Design. Academic Press, London, 1996, p. 279.
35. 2 carbon atoms in acyclic alkenes using neural networks. J. Chem. Inf. Comput. Sci. 1996, 36, 644-653.
36. Ivanciuc, O. Molecular graph descriptors used in neural network models. In: Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A.T., Eds.; Gordon and Breach Science Publishers: The Netherlands, 1999, pp. 697-777.
37. Gakh, A.A.; Gakh, E.G.; Sumpter, B.G.; Noid, D.W. Neural network-graph theory approach to the prediction of the physical properties of organic compounds. J. Chem. Inf. Comput. Sci. 1994, 34, 832-839.
38. Baskin, I.I.; Palyulin V.A.; Zefirov, N.S. A Neural device for searching direct correlations between structures and properties of chemical compounds. J. Chem. Inf. Comput. Sci. 1997, 37, 715-721.
39. Kireev, D.B. ChemNet: A Novel neural network based method for graph/property mapping. J. Chem. Inf. Comput. Sci. 1995, 35, 175-180.
40. Topliss, J. G.; Edwards, R. P. Chance factors in in studies of Quantitative Structure-Activity Relationships. J. Med. Chem. 1979, 22, 1238.
41. Nikolić, S.; Medić-Sarić, M.; Matijević-Sosa; J. A QSAR study of 3-(Phtalimidoalkyl)-pyrazolin-5-ones, Croat. Chem. Acta, 1993, 66, 151-160.
42. Nagy, P.I.; Tokarski, J.; Hopfinger, A. J. Molecular shape and QSAR analysis of a family of substituted dichlorodiphenyl aromatase inhibitors, J. Chem. Inf. Comput. Chem. 1994, 34, 1190-1197.
43. Wessel, M. D.; Jurs, P. C. Prediction of normal boiling points for a diverse set of industrially important organic compounds from molecular structure, J. Chem. Inf. Comput. Sci. 1995, 35, 841-850.
44. Stanton, D. T.; Jurs, P. C. Development and use of charged partial surface area structural descriptors for Quantitative Structure-Property Relationships studies. Anal. Chem. 1990, 62, 2323.
45. Goll, E. S.; Jurs, P.C. Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model, J. Chem. Inf. Comput. Chem. 1999, 39, 974-983.
46. Stuper, A. J.; Brugger, W. E.; Jurs, P. C. Computer-assisted studies of chemical structure and biological function, Wiley-Interscience: New York, 1979.
47. Trebst, A.; Draber, W. Advan. Pest. Sci., Symp. Papers IV-th Int. Congress Pest. Chem., Zurich, Swiss, 1978, pp. 223.
48. Benigni, R.; Gallo, G.; Giorgi, F.; Giuliani, A. On the equivalence between different descriptions of molecules: value for computational approaches. J. Chem. Inf. Comput. Sci. 1999, 39, 575-578.