INVESTIGADORES
PERUZZO Pablo Jose
artículos
Título:
QSAR Carcinogenic study of Methylated Polyciclic Aromatic Hydrocarbons Based on Topological Descriptors Derived from Distances Matrices and Correlation Weights of Local Graph Invariants
Autor/es:
MARINO, D.J.G.; PERUZZO, P. J.; CASTRO, E.A.; TOROPOV, A.A.
Revista:
Internet Electronic Journal of Molecular Design
Editorial:
BioChem Press
Referencias:
Año: 2002 vol. 1 p. 115 - 133
ISSN:
1538-6414
Resumen:
A quantitative structure?activity study for the carcinogenic activity of methylated polycyclic aromatic hydrocarbons is made on the basis of topological molecular descriptors derived from distance matrices and optimized correlation weights of local graph invariants. The multilinear regression equations allow us to predict correctly the carcinogenic activity of this set of compounds. Comparison with results derived from other theoretical studies show a quite satisfactory behavior of the present method. Some possible future extensions are pointed out.
