Method for estimating a compound’s opiate activity based on a versatile three-dimensional model of nonselective opiate pharmacophore |
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| Authors: | N E Kuz’mina V A Yashkir V A Merkulov E S Osipova |
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| Institution: | 1. Research Center for Expertise of Medical Products of the Ministry of Health and Social Development of the Russian Federation, Petrovskii bul??var, 8, Moscow, 127051, Russia
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| Abstract: | A versatile three-dimensional (3D) model for a nonselective opiate pharmacophore was constructed using an alternative strategy for searching the structural similarity of molecules. The method for calculating the qualitative evaluation of agonistic and antagonistic properties of opiate receptor ligands was developed on this basis. Examples of using this method for evaluating the opiate activity of compounds which essentially differ in their structure from opiates and the traditional opioids are given. |
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