Geometry, topology, and atom-weights assembly descriptors to predicting A1 adenosine receptors agonists

The GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) approach has been applied to the study of the A1 adenosine receptors agonist effect of 32 adenosine analogues: N6-arylcarbamoyl, 2-arylalkynyl-N6-arylcarbamoyl, and N6-carboxamido derivatives. A model, able to describe more than 77% of the variance in the experimental activity, was developed with the use of the above mentioned approach. Five different approaches (Topological, Galvez Topological Charges indexes, Randić Molecular Profiles, Geometrical, and WHIM descriptors) failed to give satisfactory models (R2 = 0.70) for this property with the same number of variables in the equation. Although statistically significant models were derived containing descriptors other than GETAWAY, the best fitted out model was still found with these descriptors.

Graphical abstractThe GETAWAY approach has been applied to the study of the A1 adenosine receptor agonist effect with excellent results. Five different approaches failed to give satisfactory models for this property.Figure optionsDownload full-size imageDownload as PowerPoint slide