A TOPS-MODE approach to predict affinity for A1 adenosine receptors. 2-(Arylamino)adenosine analogues Original Research Article

The TOPological Sub-Structural Molecular Design (TOPS-MODE) approach has been applied to the study of the affinity of A1 adenosine receptor of different 2-(arylamino)adenosine analogues. A model able to describe closed to 79% of the variance in the values for binding experiments of 32 analogues of these compounds through multilinear regression analysis (MRA) was developed with the use of the mentioned approach. In contrast, no one of seven different approaches, including the use of Constitutional, Topological, Molecular walk counts, BCUT, Randic Molecular profiles, Geometrical, and RDF descriptors was able to explain more than 70% of the variance in the mentioned property with the same number of descriptors. In addition, the TOPS-MODE approach permitted to find the contribution of different fragments to the biological property giving to the model a straightforward structural interpretability.