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Hi Nancy, Another way to try the ChemAxon pKa/tautomers etc. To see others you can draw, paste structure or paste name or smiles (or open a file for a single molecule) from the index page and press on "Calculate properties". Once there you can select the tautomers (and conformers) boxes to view (this will be remembered next time). On one hand you can see a wealth of discovery related data (try "Open All" in "Manage Calculations" tab) but cannot (yet) parametrize calculations for pH, micro/macro, temp, etc, tho chemicalize will give graph data over the pH range for pKa. However MarvinSketch online will let you tune the parameters and give numerical output as well as SDF. Looking at the images you attached - it seems you have MarvinSketch already - see the tools menu for these calculators. If you are in academic research see this link for info and signup for our free academic package Cheers Alex On 1/10/2011 9:40 AM, Vladimir Chupakhin chupvl:-:gmail.com wrote: Sent to CCL by: Vladimir Chupakhin [chupvl]*[gmail.com] DeaÐ Nancy, try ChemAxon pKa prediction online http://www.chemaxon.com/marvin/sketch/index.php you can also try other software vendors, but I suggest you to dock all of the tautomers and correlate energy of binding or scoring function with activity. --
Alex
Allardyce
Marketing Dir.
ChemAxon Ltd. Maramaros koz 3/A, Budapest, 1037 Hungary http://www.chemaxon.com Tel: +361 453 0435 Fax: +361 4532659 mailto:aa- -chemaxon.com |