QSAR for the opioid receptors

[fencamfamine]

May I strongly recommend the paper

'Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods'

By

Jianxin Cheng & Guixia Liu & Jing Zhang & Zhejun Xu & Yun Tang

Journal of Molecular Modelling.
March 2011
Volume 17
Issue 3
Pages 477-93

PMID: 20499259



In it, they detail how they used Discover Studio 7 with training sets to outline the pharmocore of each of the receptors. In essence, they took around 20 potent DOR, KOR & MOR ligands to find common features. When you have this, it's possible to work out the active confirmation of any (potential) agonist or antagonist one may come across.

Of course, it doesn't begin to detail the effects of pLog, pKa, catabolism and other important factors. It is, however, a very good place to start.

 

[Hyperthesis]

Bibliography?


Edit:

Journal of Molecular Modeling 2011, Volume 17, Number 3, pp.477-493
DOI: 10.1007/s00894-010-0745-1

 

[fencamfamine]

I have a couple of other papers which discuss this analytical method but this was far and away the best. That it allows one to incorporate such diverse compounds as etonitezine & W-18 (one of the series of compounds discovered by Edward Knaus et al) is really helpful in really understanding what makes a DOR/KOR/MOR ligand.

It doesn't unravel all of the mysteries but it gives a solid basis for understanding which I think is pretty important. I know the article is on Scribd somewhere so it's not like it's costly.