BCUT descriptors to predicting affinity toward A3 adenosine receptors

The BCUT descriptors have been applied to the study of the A3 adenosine receptor agonist effect of 32 adenosine analogues. A model, able to describe more than 80% of the variance in the experimental activity was developed with the use of the above-mentioned approach. Four different approaches (topological, Galvez topological charges indexes, Randić molecular profiles, and geometrical descriptors) failed to give satisfactory models for this property with the same number of variables in the equation. Although statistically significant models were derived containing descriptors other than BCUT, the best fitted model was still found with these descriptors.

Graphical abstractThe BCUT approach has been applied to the study of the A3 adenosine receptor agonist effect with excellent results. Four different approaches failed to give satisfactory models for this property.Figure optionsDownload full-size imageDownload as PowerPoint slide