|
|
References
|
|
  6
|
Allinger, N.L. (1977) MM2: A hydrocarbon force field utilizing V1 and V2 torsional terms. Journal of the American Chemical Society, 99(25): 8127
|
|
 8
|
Balaban, A.T. (1983) Topological indices based on topological distances in molecular graphs. Pure Appl. Chem, 55, str. 199-206
|
|
  1
|
Bonchev, D., Trinajstić, N. (2001) Overall molecular descriptors. 3. Overall Zagreb indices. SAR QSAR Environ Res, 12(1-2): 213-36
|
|
   2
|
Bonchev, D. (2001) The overall Wiener index: A new tool for characterization of molecular topology. J Chem Inf Comput Sci, 41(3): 582-92
|
|
2
|
Breiman, L., Friedman, J.H., Olshen, R.A., Stone, C.J. (1984) Classification and regression trees. Belmont, CA: Wadsworth International Group
|
|

|
Delseth, C., Kintzinger, J.P. (1978) Carbon-13 and Oxygen-17 nuclear magnetic resonance of aliphatic ethers: Effects between oxygen and carbon atoms. Helv. Chim. Acta, 61, str. 1327-1334
|
|
|
Delseth, C., Kintzinger, J.P. (1976) Oxygen-17 nuclear magnetic resonance, aliphatic aldehydes and ketones: Additivity of substituent effects and correlation with Carbon-13 NMR. Helv. Chim. Acta, 59, 466-475, Erratum: page 1410
|
|
|
Fliszar, S. (1983) Charge distribution and chemical effects. Berlin, itd: Springer Verlag
|
|
 
|
Greenshields, J.B., Rossini, F.D. (1958) Molecular structure and properties of hydrocarbons and related compounds. Journal of Physical Chemistry, 62, 271-280
|
|
1
|
Gugisch, R., Kerber, A., Laue, R., Meringer, M., Weidinger, J. (2000) MOLGEN-COMB: A software package for combinatorial chemistry. Communications in Mathematical and in Computer Chemistry / MATCH, br. 41, str. 189-203
|
|
   5
|
Gutman, I. (2001) On walks in molecular graphs. J Chem Inf Comput Sci, 41(3): 739-45
|
|
|
Hall, L.H., Mohney, B., Kier, L.B. (1991) The electrotopological state: An atom index for QSAR. Quant. Struct. -Act. Relat / QSAR, 10, str. 43-51
|
|
  2
|
Hall, L.H., Mohney, B., Kier, L.B. (1991) The electrotopological state: Structure information at the atomic level for molecular graphs. J Chem Inf Comput Sci, 31, 76-82
|
|
4
|
Hastie, T., Tibshirani, R., Friedman, J.H. (2002) The elements of statistical learning: Data mining, inference, and prediction. Berlin, itd: Springer Verlag
|
|
  
|
Hong, X., Chirico, R.D., Diky, V.V., Frenkel, M. (2002) Data quality assurance for thermophysical property databases: Applications to the TRC SOURCE data system. J Chem Inf Comput Sci, 42(3): 473-80
|
|
 56
|
Hosoya, H. (1971) Topological index: A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bulletin of the Chemical Society of Japan, 44, 2332-2339
|
|
1
|
Ihaka, R., Gentleman, R.R. (1996) A language for data analysis and graphics. J Comput. Graph. Stat, 5, str. 299-314
|
|
2
|
Katritzky, A.R., Lobanov, V., Karelson, M. (1994) CODESSA: Comprehensive descriptors for structural and statistical analysis. Gainesville, FL: University of Florida
|
|
   1
|
Kier, L.B., Hall, L.H. (1990) An electrotopological-state index for atoms in molecules. Pharm Res, 7(8): 801-7
|
|
9
|
Kier, L.B., Hall, L.H. (1999) Molecular structure description: The electrotopological state. New York-San Diego, itd: Academic Press
|
|
 2
|
Lučić, B., Miličević, A., Nikolić, S., Trinajstić, N. (2002) Harary index: Twelve years later. Croat. Chem. Acta, 75, str. 847-868
|
|
   1
|
Ren, B. (2003) Atomic-level-based AI topological descriptors for structure-property correlations. J Chem Inf Comput Sci, 43(1): 161-9
|
|
1
|
Ripley, B.D. (1996) Pattern recognition and neural networks. Cambridge, itd: Cambridge University Press / CUP
|
|
1
|
Rucker, C., Braun, J., Kerber, A., Laue, R. (2003) The molecular descriptors computed with MOLGEN. http://www.mathe2.uni-bayreuth.de/-molgenqspr
|
|
  9
|
Rucker, G., Rucker, C. (1999) On topological indices, boiling points, and cycloalkanes. J Chem Inf Comput Sci, 39, 788-802
|
|
8
|
Rucker, G., Rucker, C. (1993) Counts of all walks as atomic and molecular descriptors. J Chem Inf Comput Sci, 33, 5, 683-695
|
|
5
|
Vapnik, V. (1995) The nature of statistical learning theory. Berlin, itd: Springer Verlag
|
|
 109
|
Wiener, H. (1947) Structural determination of paraffin boiling points. J Am Chem Soc, 69, 17-20
|
|
  1
|
Wildman, S.A., Crippen, G.M. (1999) Prediction of physicochemical parameters by atomic contributions. J Chem Inf Comput Sci, 39, 868-873
|
|
3
|
Zupan, J., Gasteiger, J. (1993) Neural networks for chemists. Weinheim, itd: VCH
|
|
|
|
|