CCL: Anybody have pointers for protomer/tautomer ranking articles?

Perhaps this might be of some use:

Some Theoretical and Computational Aspects of the Inclusion of Proton Isomerism in the Protonation Equilibrium of Proteins
https://pubs.acs.org/doi/abs/10.1021/jp002763e

Best,

Luís Filipe

2013/3/11 Simon Cross simon^_^moldiscovery.com <owner-chemistry{=}ccl.net>
Hi Joe - we have a few papers in this area, the 2009 JCIM one is probably a good place to start:

Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery
Francesca Milletti and Anna Vulpetti
J. Chem. Inf. Model., 2010, 50 (6), pp 1062–1074

Milletti F, Storchi L, Sforna G, Cruciani G. New and original pKa prediction method using grid molecular interaction fields. J Chem Inf Model. 2007 Nov-Dec;47(6):2172-81.

Milletti F, Storchi L, Sforna G, Cross S, Cruciani G. Tautomer enumeration and stability prediction for virtual screening on large chemical databases. J Chem Inf Model. 2009 Jan;49(1):68-75.

Manchester J, Walkup G, Rivin O, You Z. Evaluation of pKa estimation methods on 211 druglike compounds. J Chem Inf Model. 2010 Apr 26;50(4):565-71.

Milletti F, Storchi L, Cruciani G. Predicting protein pK(a) by environment similarity. Proteins. 2009 Aug 1;76(2):484-95.

Cruciani G, Milletti F, Storchi L, Sforna G, Goracci L. In silico pKa prediction and ADME profiling. Chem Biodivers. 2009 Nov;6(11):1812-21.

Cheers,

Simon



On Sun, Mar 10, 2013 at 2:54 PM, Joe Leonard jleonard42~~gmail.com <owner-chemistry%x%ccl.net> wrote:
Folks, I am interesting in learning of any preferably recent articles discussing the state of the art of evaluating the likelihood of particular protonization or tautomerization states of molecules.  I will do a Google Scholar search as well, but pinging CCL tends to be more rewarding, as I sometimes find Google like "drinking from a firehose".  In this case, I hope that some of the authors of these articles peruse CCL...

Thanks in advance!

Joe Leonard
jleonard42\a/gmail.com
--
"At least Loria gave something back to Canada with this trade."  "Taking from Montreal and giving back to Toronto is not really a recipe for peace or goodwill."