Improved molecular descriptors based on the optimization of correlation weights of local graph invariants

• Autores: Krenkel, Germán; Castro, Eduardo A.; Toropov, Andrey A.
• Año de publicación: 2001
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Ingeniería; Ciencias Exactas; Química; alkyl alcohols; boiling points; correlation weights; flexible descriptors; local graph invariants
• Institución: Universidad Nacional de La Plata

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.
Facultad de Ciencias Exactas