QSAR Carcinogenic Study of Methylated Polycyclic Aromatic Hydrocarbons Based on Topological Descriptors Derived from Distance Matrices and Correlation Weights of Local Graph Invariants

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.