Quantitative structure–activity relationship studies of vitamin D receptor affinity for analogues of 1α,25-dihydroxyvitamin D3. 1: WHIM descriptors

The weighted holistic invariant molecular (WHIM) approach has been applied to the study of the VDR affinity of 86 vitamin D analogues. A model able to describe more than 71% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of three different approaches, including the use of BCUT, Galvez topological charge indices, and 2D autocorrelations descriptors, was able to explain more than 38% of the variance in the mentioned property, even with more variables in the equation.

Graphical abstractThe WHIM approach has been applied to the study of the VDR affinity of 86 vitamin D analogues with excellent results. Three different approaches failed to give satisfactory models for this property.Figure optionsDownload full-size imageDownload as PowerPoint slide