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

Science Direct Working Paper No S1574-0331(04)70076-4

16 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017

See all articles by D.J.G. Marino

D.J.G. Marino

affiliation not provided to SSRN

Damian Marino

Universidad Nacional de La Plata - Departamento de Quimica

Pablo Peruzzo

Universidad Nacional de La Plata - Departamento de Quimica

Andrey Toropov

Vostok Holding Innovation Company

Date Written: October 2001

Abstract

A quantitative structure-activity study on 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 molecular set. Comparison with results derived from other theoretical studies show a quite satisfactory behavior of the present method. Some possible future extensions are pointed out.

Keywords: Physical Chemistry > Computational Chemistry, physchem/0110006

Suggested Citation

Marino, D.J.G. and Marino, Damian and Peruzzo, Pablo and Toropov, Andrey, Qsar Carcinogenic Study of Methylated Polycyclic Aromatic Hydrocarbons Based on Topological Descriptors Derived from Distance Matrices and Correlation Weights of Local Graph Invariants (October 2001). Science Direct Working Paper No S1574-0331(04)70076-4, Available at SSRN: https://ssrn.com/abstract=2966468

D.J.G. Marino (Contact Author)

affiliation not provided to SSRN

No Address Available

Damian Marino

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Pablo Peruzzo

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Andrey Toropov

Vostok Holding Innovation Company ( email )

Sadis Azim 4th Street
Tashkent, 700000
Uzbekistan

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