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

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• 作者：Ivan Raska ; Jr. and Andrey Toropov
• 关键词：QSAR ; Testosterone binding globulin affinity ; Graph of atomic orbitals
• 刊名：Bioorganic and Medicinal Chemistry
• 出版年：2005
• 期刊代码：9_09680896
• 类别：ch
• 出版时间：2005
• 卷：13
• 期：24
• 页码：6830-6835
• 文件大小：154 K

摘要

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).