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 | |
| 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
Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals. / Toropov, Andrey A.; Toropova, Alla P.; Nesterov, Igor V.; Nabiev, Ozod M.
In: Journal of Molecular Structure: THEOCHEM, Vol. 640, 17.11.2003, p. 175-181.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
AU - Nesterov, Igor V.
AU - Nabiev, Ozod M.
PY - 2003/11/17
Y1 - 2003/11/17
N2 - 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.
AB - 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.
KW - Anti-HIV-1 potencies
KW - Graph of atomic orbitals
KW - Optimization of correlation weights of local graph invariants
KW - QSAR
UR - http://www.scopus.com/inward/record.url?scp=0842349398&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0842349398&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2003.08.127
DO - 10.1016/j.theochem.2003.08.127
M3 - Article
AN - SCOPUS:0842349398
VL - 640
SP - 175
EP - 181
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
SN - 0166-1280
ER -