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, Randic 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.
González
Maykel Pérez
MP
Service Unit, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Villa Clara C.P. 53100, Cuba. mpgonzalez76@yahoo.es
Terán
Carmen
C
Teijeira
Marta
M
Besada
Pedro
P
D008958:Models, Molecular; D058906:Purinergic P1 Receptor Agonists; D021281:Quantitative Structure-Activity Relationship
D058906:Purinergic P1 Receptor Agonists