Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals

Andrey A. Toropov; Alla P. Toropova; Igor V. Nesterov; Ozod M. Nabiev

doi:10.1016/j.theochem.2003.08.127

Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals

Andrey A. Toropov, Alla P. Toropova, Igor V. Nesterov, Ozod M. Nabiev

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article

Abstract

Quantitative structure-activity relationships of anti-HIV-1 potencies of compounds, known as TIBO and HEPT derivatives, have been obtained by means of the optimization of correlation weights of local graph invariants (OCWLGI). Based on OCWLGI, Morgan-extended connectivity in labeled hydrogen-filled graph (LHFG) and in graph of atomic orbitals (GAO) have been used. The GAO may be obtained from the LHFG. Vertices in GAO are images of atomic orbitals such as the 1s¹, 2p², 3d³, etc. Comparison of the OCWLGI models of the anti-HIV-1 potencies based on LHFGs and OCWLGI models of mentioned endpoint based on the GAO has shown that the GAO models are better than the LHFG models.

Original language	English
Pages (from-to)	175-181
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	640
DOIs	https://doi.org/10.1016/j.theochem.2003.08.127
Publication status	Published - Nov 17 2003

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Keywords

Anti-HIV-1 potencies
Graph of atomic orbitals
Optimization of correlation weights of local graph invariants
QSAR

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Computational Theory and Mathematics
Atomic and Molecular Physics, and Optics

Cite this

Toropov, A. A., Toropova, A. P., Nesterov, I. V., & Nabiev, O. M. (2003). Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals. Journal of Molecular Structure: THEOCHEM, 640, 175-181. https://doi.org/10.1016/j.theochem.2003.08.127

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abstract = "Quantitative structure-activity relationships of anti-HIV-1 potencies of compounds, known as TIBO and HEPT derivatives, have been obtained by means of the optimization of correlation weights of local graph invariants (OCWLGI). Based on OCWLGI, Morgan-extended connectivity in labeled hydrogen-filled graph (LHFG) and in graph of atomic orbitals (GAO) have been used. The GAO may be obtained from the LHFG. Vertices in GAO are images of atomic orbitals such as the 1s1, 2p2, 3d3, etc. Comparison of the OCWLGI models of the anti-HIV-1 potencies based on LHFGs and OCWLGI models of mentioned endpoint based on the GAO has shown that the GAO models are better than the LHFG models.",

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AU - Nabiev, Ozod M.

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10.1016/j.theochem.2003.08.127