A radial distribution function approach to predict A2B agonist effect of adenosine analogues Original Research Article

The radial distribution function (RDF) approach has been applied to the study of the A2B 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.