[Zinc-fans] requesting peer suggestions on docking and duplication

[Zsolt Zsoldos]

Dear Elite158 and John,

It is an excellent step to offer multiple protonation versions of the
molecules to help docking/screening runs.
My sincere thanks to the ZINC team for that!

However, I would like to make a note, that the problem is much deeper, and
proper choice of protonation really depends on local environment in a
protain-ligand binding scneraio, which cannot be sufficiently modeled by a
global property, like the pH. I have written response on my blog about it
and plan to folow up with more details this weekend:
http://www.simbiosys.ca/blog/

Zsolt
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