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Free software to predict PKa values?

Started by asta6801, Jan 31 2013 03:21 PM

PKa chemistry software modeling

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#1 asta6801

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Posted 31 January 2013 - 03:21 PM

Hi

I was wondering if anyone could recommend some ideally free software to predict PKa values of some drug candidates? I just want to get a rough idea of what they are. Have been trying to do it using ChemBioDraw Ultra 13 but it won't work for my compounds.

Thanks

#2 hobglobin

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Posted 01 February 2013 - 02:53 AM

There's a lot of software in the web, but it depends on the molecule class, i.e. proteins, organic or inorganic acids/bases, phenols or whatever
http://www.moldiscov...m/soft_moka.php
http://propka.ki.ku.dk/
http://www.acdlabs.c...predictors/pka/
http://www.chemaxon....ations/pKa.html

One must presume that long and short arguments contribute to the same end. - Epicurus
...except casandra's that belong to the funniest, most interesting and imaginative (or over-imaginative?) ones, I suppose.

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