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• W2121257435 abstract "A QSAR toxicity analysis has been performed for a series of 19 alkaloids with the lycoctonine skeleton. GA-MLRA (Genetic Algorithm combined with Multiple Linear Regression Analysis) technique was applied for the generation of two types of QSARs: first, models containing exclusively 3D-descriptors and second, models consisting of physicochemical descriptors. As expected, 3D-descriptor QSARs have better statistical fits. Physicochemical-descriptor containing models, that are in a good agreement with the mode of toxic action exerted by the alkaloids studied, have also been identified and discussed. In particular, TPSA (Topological Polar Surface Area) and nC=O (number of –C(O)– fragments) parameters give the best statistically significant mono- and bidescriptor models (when combined with lipophilicity, MlogP) confirming the importance of H-bonding capability of the alkaloids for binding at the receptor site." @default.
• W2121257435 created "2016-06-24" @default.
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• W2121257435 date "2004-12-31" @default.
• W2121257435 modified "2023-10-03" @default.
• W2121257435 title "A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton" @default.
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• W2121257435 doi "https://doi.org/10.3390/91201194" @default.
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