Classification of auxin related compounds based on similarity of their molecular interactions fields and logP prediction (CROSBI ID 489128)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | domaća recenzija
Podaci o odgovornosti
Tomić, Sanja ; Bertoša, Branimir ; Kojić-Prodić, Biserka
engleski
Classification of auxin related compounds based on similarity of their molecular interactions fields and logP prediction
The activity of biological compounds is dependent on specific binding to target receptors and ADME (Administration, Distribution, Metabolism and Excretion) properties. A challenge of predicting biological activity is to consider both these types of contributions simultaneously in deriving quantitative models. We present a novel approach to deriving QSAR models combinig similarity analysis of molecular interaction fields (MIFs) and compounds related to the auxin plant growth hormone that we had previously classified on the basis of similarity of their interaction fields alone, and the additional set of about thirty compounds with measured auxin activity. Taking into account the influence of the logP value on biological activity the classification of the auxin related compounds improved and the majority of auxin related compounds were classified in accord with their experimental data.
auxin; logP prediction; molecular interaction field; similarity analysis; 3D QSAR
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Podaci o prilogu
134-134-x.
2003.
objavljeno
Podaci o matičnoj publikaciji
XVIII. hrvatski skup kemičara i kemijskih inžinjera, Sažetci, abstract
Zrinčević, Stanka
Zagreb: Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI)
Podaci o skupu
XVIII. hrvatski skup kemičara i kemijskih inžinjera
poster
16.02.2003-19.02.2003
Zagreb, Hrvatska