Abstract
Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p 2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.
| Original language | English |
|---|---|
| Pages (from-to) | 1941-1943 |
| Number of pages | 3 |
| Journal | Bioorganic and Medicinal Chemistry Letters |
| Volume | 16 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Apr 1 2006 |
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Keywords
- Flexible descriptor
- Graph of atomic orbitals
- QSAR
- Quail dietary toxicity
ASJC Scopus subject areas
- Biochemistry
- Molecular Biology
- Organic Chemistry
- Drug Discovery
- Pharmaceutical Science
Cite this
QSAR models of quail dietary toxicity based on the graph of atomic orbitals. / Toropov, Andrey A.; Benfenati, Emilio.
In: Bioorganic and Medicinal Chemistry Letters, Vol. 16, No. 7, 01.04.2006, p. 1941-1943.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - QSAR models of quail dietary toxicity based on the graph of atomic orbitals
AU - Toropov, Andrey A.
AU - Benfenati, Emilio
PY - 2006/4/1
Y1 - 2006/4/1
N2 - Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p 2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.
AB - Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p 2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.
KW - Flexible descriptor
KW - Graph of atomic orbitals
KW - QSAR
KW - Quail dietary toxicity
UR - http://www.scopus.com/inward/record.url?scp=33144490302&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33144490302&partnerID=8YFLogxK
U2 - 10.1016/j.bmcl.2005.12.085
DO - 10.1016/j.bmcl.2005.12.085
M3 - Article
C2 - 16442289
AN - SCOPUS:33144490302
VL - 16
SP - 1941
EP - 1943
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
SN - 0960-894X
IS - 7
ER -