ADL: the need for some theoretical background

Richard Wood Richard.Wood at purduecal.edu
Tue Mar 29 09:31:31 PDT 2016


You can't really compare docking results with experimental data.  You might be lucky and be able to approximately correlate docking scores with binding energies, but even that is a stretch.

BUT...when you have nothing else to go by, docking results can still be used.

Richard


________________________________________
From: autodock-bounces at scripps.edu [autodock-bounces at scripps.edu] on behalf of maria timoshik [m.timoshik at yandex.ru]
Sent: Tuesday, March 29, 2016 11:12 AM
To: autodock at scripps.edu
Subject: ADL: the need for some theoretical background

Hello, Vina developers:
please advise a good textbook with the fundamental principles of how protein-ligand interactions could be described in physicochemical equations, what are the approximations to express them using numerical approaches etc.
Also, I still would like to learn about Kolleman and Gasteiger's charges;
with which experimental data may I compare docking results etc.

thanks
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