vit D --- in silico modeling of receptor-ligand affinities

[Guest guest]

Some may be interested in recent reports of computer-calculated

binding affinities between the VDR and two of its ligands, the 25-OH-

vitD and 1,25-(OH)2-vitD steroids.

Where does the reliability of this sort of in silico technology

stand, one might wonder, in comparison with old-fashioned in vitro

assays. I'm absolutely not well-informed on the subject and havent

really read the abovementioned recent reports. And I will readily

admit I havent been very happy about the consistency of results I've

seen for the very few such in vitro assays I've looked at (reguarding

the binding affinites of tetracyclines).

That said, its interesting to read the following post by Lowe,

re a recent paper finding that these sort of in silico simulations

are generally a long way from hot in terms of reliability:

http://pipeline.corante.com/archives/2005/11/01/molecular_modeling_cag

e_match.php

Lowe is a medicinal chemist whose fascinating blog I got to via a

link from Norman. I havent read the paper he discusses.