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Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants
Departamento de Ingeniería de la Producción, Ingeniería Industrial, Facultad de Ingeniería, Universidad Nacional de La Plata, Calles 1 y 47, La Plata 1900, Argentina
CEQUINOR, Departamento de Química Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, La Plata 1900, Argentina
Vostok Innovation Company, S. Azimstreet 4, 700047 Tashkent, Uzbekistan
* Author to whom correspondence should be addressed.
Received: 29 November 2000; Accepted: 20 March 2001 / Published: 7 May 2001
Abstract: We report the calculation of boiling points for several alkyl alcohols through the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we have used the presence of different chemical elements (i.e. C, H, and O) and the existence of different vertex degree values (i.e. 1, 2, 3 and 4). The inherent flexibility of the chosen molecular descriptor seems to be rather suitable to obtain satisfactory enough predictions of the property under study. Comparison with other similar approximation reveals a very good behavior of the present method. The use of higher order polynomials do not seem to be necessary to improve results regarding the simple linear fitting equations. Some possible future extensions are pointed out in order to achieve a more definitive conclusion about this approximation.
Keywords: Correlation weights; Local graph invariants; Alkyl alcohols; Flexible descriptors; Boiling points
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Krenkel, G.; Castro, E.A.; Toropov, A.A. Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants. Int. J. Mol. Sci. 2001, 2, 57-65.
Krenkel G, Castro EA, Toropov AA. Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants. International Journal of Molecular Sciences. 2001; 2(2):57-65.
Krenkel, Germán; Castro, Eduardo A.; Toropov, Andrey A. 2001. "Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants." Int. J. Mol. Sci. 2, no. 2: 57-65.