Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods
Jianxin Cheng & Guixia Liu & Jing Zhang & Zhejun Xu & Yun Tang
J Mol Model (2011) 17:477–493
DOI 10.1007/s00894-010-0745-1
Sadly my old PC died peacefully in it's sleep a few weeks ago and as such, I no longer possess a digital copy of the title paper. If anyone has it, I would much appreciate it being stashed somewhere on-line.
What I found interesting is that while it identifiers two proximal ring aromatic (RA) functions, two hydrogen-bond acceptors (HBO) functions and a positively ionizable function (PI), it singularly fails to identify the third RA present in the vast majority of high affinity ligands from anilinopiperidines to diphenylpiperidines to phenylcyclohexanols and so forth.
I welcome criticism of the paper and suggestions for compounds to add to the training set.
Jianxin Cheng & Guixia Liu & Jing Zhang & Zhejun Xu & Yun Tang
J Mol Model (2011) 17:477–493
DOI 10.1007/s00894-010-0745-1
Sadly my old PC died peacefully in it's sleep a few weeks ago and as such, I no longer possess a digital copy of the title paper. If anyone has it, I would much appreciate it being stashed somewhere on-line.
What I found interesting is that while it identifiers two proximal ring aromatic (RA) functions, two hydrogen-bond acceptors (HBO) functions and a positively ionizable function (PI), it singularly fails to identify the third RA present in the vast majority of high affinity ligands from anilinopiperidines to diphenylpiperidines to phenylcyclohexanols and so forth.
I welcome criticism of the paper and suggestions for compounds to add to the training set.