In silico studies using Radial Distribution Function approach for predicting affinity of 1 alpha,25-dihydroxyvitamin D(3) analogues for Vitamin D receptor.
The Radial Distribution Function (RDF) approach has been applied to the study of the chick intestinal VDR affinity of 49 Vitamin D analogues. A model able to describe more than 77.5% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of four different approaches, including the use of Topological, BCUT, Randić molecular profiles and Geometrical descriptors were able to explain more than 55% of the variance in the mentioned property, with the same number of variables in the equation.
Department of Organic Chemistry, Vigo University, C.P. 36200, Vigo, Spain. mpgonzalez76@yahoo.es
Maykel Pérez
MP
González
Miguel
M
Puente
Yagamare
Y
Fall
Generosa
G
Gómez
D002117:Calcitriol / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism*; D003198:Computer Simulation; D016014:Linear Models; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D018167:Receptors, Calcitriol / Q000378:metabolism*
D018167:Receptors, Calcitriol; D002117:Calcitriol