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Updated: Aug 20, 2026

Methods for the Discovery of Novel Compounds Modulating a Gamma-Aminobutyric Acid Receptor Type A Neurotransmission
Published on: August 16, 2018
A radial distribution function approach to predict A(2B) agonist effect of adenosine analogues
Maykel Pérez González1, Carmen Terán, Yagamare Fall
1Unit of Services, Department of Drug Design, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Cuba. mpgonzalez76@yahoo.es
Abstract:
The radial distribution function (RDF) approach has been applied to the study of the A(2B) agonist effect of a set of 89 adenosine analogues reported with this activity. A model able to describe more than 70% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of the eleven different approaches including the use of Constitutional, Topological, Molecular walk count, BCUT, Galvez topological charge indices, 2D autocorrelations, Randić molecular profiles, Geometrical, 3D Morse, WHIM and GETAWAY descriptors was able to explain more than 47% of the variance in the mentioned property with the same number of descriptors.
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