QSAR studies using radial distribution function for predicting A1 adenosine receptors agonists.
The radial distribution function (RDF) approach has been applied to the study of the A(1) adenosine receptors agonist effect of 32 adenosine analogues. A model able to describe more than 79% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of the three different approaches, including the use of 2D autocorrelations, BCUT and 3D-MORSE descriptors were able to explain more than 72% of the variance in the mentioned property with the same number of variables in the equation. In addition, we established a comparison with other models reported by us for this receptor subtype using this data set, and the RDF descriptors continue getting the best results.
González
Maykel Pérez
MP
Service Unit, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, C.P. 53100 Villa Clara, Cuba. mpgonzalez76@yahoo.es
Terán
Carmen
C
Teijeira
Marta
M
Helguera
Aliuska Morales
AM
D000241:Adenosine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D058907:Adenosine A1 Receptor Agonists; D000818:Animals; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship; D051381:Rats
D058907:Adenosine A1 Receptor Agonists; D000241:Adenosine