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Article: Research results from V. Rastija and co-authors update knowledge of medicinal chemistry.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
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"This work describes the quantiative structure-activity relationship (QSAR) study of lipid peroxidation inhibitory effect of catechins, anthocyanidins and anthocyanins using molecular descriptors and physicochemical parameters derived from optimised three-dimensional (3D) structure, since this set of studied compounds contains stereoisomers with different activities. Six groups of 3D descriptors have been used to generate QSAR models: geometrical, 3D molecule representation of structures based on electron diffraction (3D-MoRSE); Randic molecular profiles; geometry, topology and atom weights assembly (GETAWAY); radial distribution function (RDF); and weigthed covariance ...