Abstract
The hydrogen bond index (HBI) is the global invariant of a molecular graph and equals the number of vertices representing hydrogen and nitrogen atoms. This index was considered a measure of the capability of a complex to form hydrogen bonds. Optimization of the correlation weights of the HBI and local graph invariants was used for the QSPR modeling of the stability of 110 biometal M2+ complexes with α-amino acids and phosphate derivatives of adenosine. The statistical parameters of the best model are n = 55. r = 0.9921, s = 0.279, and F = 3328 (learning sample) and n = 55, r = 99.35, s = 0.248, and F = 4027 (control sample).
| Original language | English |
|---|---|
| Pages (from-to) | 877-880 |
| Number of pages | 4 |
| Journal | Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya |
| Volume | 28 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - Dec 2002 |
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ASJC Scopus subject areas
- Inorganic Chemistry
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QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants. / Toropov, A. A.; Toropova, A. P.
In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, Vol. 28, No. 12, 12.2002, p. 877-880.Research output: Contribution to journal › Article
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TY - JOUR
T1 - QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants
AU - Toropov, A. A.
AU - Toropova, A. P.
PY - 2002/12
Y1 - 2002/12
N2 - The hydrogen bond index (HBI) is the global invariant of a molecular graph and equals the number of vertices representing hydrogen and nitrogen atoms. This index was considered a measure of the capability of a complex to form hydrogen bonds. Optimization of the correlation weights of the HBI and local graph invariants was used for the QSPR modeling of the stability of 110 biometal M2+ complexes with α-amino acids and phosphate derivatives of adenosine. The statistical parameters of the best model are n = 55. r = 0.9921, s = 0.279, and F = 3328 (learning sample) and n = 55, r = 99.35, s = 0.248, and F = 4027 (control sample).
AB - The hydrogen bond index (HBI) is the global invariant of a molecular graph and equals the number of vertices representing hydrogen and nitrogen atoms. This index was considered a measure of the capability of a complex to form hydrogen bonds. Optimization of the correlation weights of the HBI and local graph invariants was used for the QSPR modeling of the stability of 110 biometal M2+ complexes with α-amino acids and phosphate derivatives of adenosine. The statistical parameters of the best model are n = 55. r = 0.9921, s = 0.279, and F = 3328 (learning sample) and n = 55, r = 99.35, s = 0.248, and F = 4027 (control sample).
UR - http://www.scopus.com/inward/record.url?scp=0347553627&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0347553627&partnerID=8YFLogxK
U2 - 10.1023/A:1021694514880
DO - 10.1023/A:1021694514880
M3 - Article
AN - SCOPUS:0347553627
VL - 28
SP - 877
EP - 880
JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
SN - 1070-3284
IS - 12
ER -