✍ Scribed by Heinz Sklenar; Joachim Jäger
No coin nor oath required. For personal study only.
Detailed quantum‐chemical calculations by means of semiempirical all‐valence electrons methods and a generalized (multivariable) rank correlation analysis are the fundamentals of a novel strategy of search for QSAR within homologous series of compounds. The set of molecular parameters (describing the electronic and conformational properties as well as potential interactions of the drugs) is calculated theoretically. Owing to the rank correlation method, no linear model (like LFER) for the dependence of the biological activity upon the molecular parameters is presumed. The computed correlation coefficients are valued by carefully determined levels of statistical significance. Significant correlations are used to predict unknown activities in terms of ranks relative to the basic sample.
📜 SIMILAR VOLUMES
Ab-initio pseudopotential and all-electron SCF calculations of the molecules ArF6. KrF6, XeF6 and the isoelectronic ions ClFs. BrF6-. IFe-have been performed with the TURBOMOLE and the GAUSSIAN90 programs. Geometry optimisation in Cj, symmetry leads for XeF6 to a distorted structure, for KrF6 to a