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QSAR of the testosterone binding globulin affinity by means of correlation weighting of local invariants of the graph of atomic orbitals.

Abstract：

:Numerical values of the testosterone binding globulin affinity have been modeled as a mathematical function of molecular structure in two versions of molecular structure elucidation: first, by hydrogen-filled molecular graphs (HFG); second, by the so-called graphs of atomic orbitals (GAO). Increased orders of Morgan extended connectivity in the HFG and GAO have been examined as local invariants. Using optimisation of the correlation weights of the above-mentioned invariants, quantitative structure-activity relationships (QSAR) have been obtained. Best statistical characteristics of these QSARs are derived in the case of the Morgan extended connectivity of first order in the GAO. They are as follows: n = 11, r2 = 0.6540, s = 0.824, F = 17 (training set); n = 9, r2 = 0.8791, s = 0.388, F = 51 (test set).

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Raska I Jr,Toropov A

doi

10.1016/j.bmc.2005.07.059

subject

Has Abstract

pub_date

2005-12-15 00:00:00

pages

6830-5

issue

24

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(05)00723-6

journal_volume

13

pub_type

杂志文章

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