Quantitative structure-activity relationship for barbituric acid derivatives: Potential of the fragment approach

Autor:	S. M. Zhenodarova, I. G. Tsygankova
Rok vydání:	2007
Předmět:	Quantitative structure–activity relationship chemistry.chemical_compound Barbituric acid Fragment (logic) Chemistry Stereochemistry Molecular descriptor Experimental data General Chemistry Biological system Projection (set theory) Regression Interpretation (model theory)
Zdroj:	Russian Journal of General Chemistry. 77:940-948
ISSN:	1608-3350 1070-3632
DOI:	10.1134/s1070363207050222
Popis:	A previously suggested quantitative structure-property relationship was applied to estimation of the depressant action time of barbituric acid derivatives, using a set of 107 compounds as example. To choose molecular descriptors and decrease the number of parameters of the correlation equation, the methods of projection onto latent structures and step-by-step regression were used. In both cases, the calculated values are fairly well consistent with the experimental data, but the method of step-by-step regression allows simple interpretation of the correlation equation and determination of structural elements important for manifestation of the biological activity.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d30cdaa6e3456c43737df0d099bebfc4 https://doi.org/10.1134/s1070363207050222 Zobrazit plný text záznamu Plný text ve formátu PDF