title: Geometry, topology, and atom-weights assembly descriptors to predicting A1 adenosine receptors agonists.
abstract: 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.
authors.affiliation: Service Unit, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Villa Clara C.P. 53100, Cuba. mpgonzalez76@yahoo.es
authors.forename: Maykel Pérez
authors.initials: MP
authors.lastname: González
authors.forename: Carmen
authors.initials: C
authors.lastname: Terán
authors.forename: Marta
authors.initials: M
authors.lastname: Teijeira
authors.forename: Pedro
authors.initials: P
authors.lastname: Besada
mesh_terms: D008958:Models, Molecular; D058906:Purinergic P1 Receptor Agonists; D021281:Quantitative Structure-Activity Relationship
chemical_list: D058906:Purinergic P1 Receptor Agonists