A radial distribution function approach to predict A(2B) agonist effect of adenosine analogues.
The radial distribution function (RDF) approach has been applied to the study of the A(2B) agonist effect of a set of 89 adenosine analogues reported with this activity. A model able to describe more than 70% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of the eleven different approaches including the use of Constitutional, Topological, Molecular walk count, BCUT, Galvez topological charge indices, 2D autocorrelations, Randić molecular profiles, Geometrical, 3D Morse, WHIM and GETAWAY descriptors was able to explain more than 47% of the variance in the mentioned property with the same number of descriptors.
González
Maykel Pérez
MP
Unit of Services, Department of Drug Design, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Cuba. mpgonzalez76@yahoo.es
Terán
Carmen
C
Fall
Yagamare
Y
Teijeira
Marta
M
Besada
Pedro
P
D000241:Adenosine / Q000031:analogs & derivatives*; D058906:Purinergic P1 Receptor Agonists
D058906:Purinergic P1 Receptor Agonists; D000241:Adenosine