title: 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).
authors.affiliation: 3rd Medical Department, 1st Faculty of Medicine, Charles University in Prague, Unemocnice 1, 128 08 Prague 2, Czech Republic.
authors.forename: Ivan
authors.initials: I
authors.lastname: Raska
authors.forename: Andrey
authors.initials: A
authors.lastname: Toropov
mesh_terms: D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012738:Sex Hormone-Binding Globulin / Q000737:chemistry* / Q000378:metabolism*; D013739:Testosterone / Q000378:metabolism*
chemical_list: D012738:Sex Hormone-Binding Globulin; D013739:Testosterone