New classification procedure for biologically active compounds based on similarity of their molecular interactions and logP prediction (CROSBI ID 483277)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Bertoša, Branimir ; Tomić, Sanja ; Kojić-Prodić, Biserka
engleski
New classification procedure for biologically active compounds based on similarity of their molecular interactions and logP prediction
The activity of biological compounds is dependent on both specific binding to target receptors and ADME properties (Absorption, Distribution, Metabolism, Excretion). A challenge to prediction of biological activity is to consider both these types of contributions simultaneously in deriving quantitative models. Previously we have developed a method for classification of (biologically active) compounds based on similarity of their molecular interaction fields. Herein we will present our new, more complex model that combines molecular interaction field analysis with the logP prediction. The method is conformation dependent and because of this elucidation of the biologically active conformation of a molecule is possible. The method is tested on a set of about hundred auxin related compounds. In the first run the auxin related molecules were classified on the basis of similarity of their interaction fields, only. Further on the influence of logP value to biological activity was taken into account. This resulted with the classification improvement and indicates that the method is especially efficient in cases where biological activity of compounds is correlated with their transport through cell membranes. The majority of the analyzed compounds were classified in accord with the experimental data available.
QSAR; auxin
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Podaci o prilogu
72-72-x.
2002.
objavljeno
Podaci o matičnoj publikaciji
Humboltd research conference on computational chemistry-book of abstracts
Hristian A. Aleksandrov ; Georgy N. Vayssilov
Sofija:
Podaci o skupu
Humboltd research conference on computational chemistry
poster
30.10.2002-03.11.2002
Sofija, Bugarska