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).
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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 -