It is currently Sun Dec 16, 2018 11:23 pm

All times are UTC




 Page 1 of 1 [ 2 posts ] 
Author Message
 Post subject: PH disabling
PostPosted: Tue Feb 03, 2015 8:13 am 

Joined: Tue May 28, 2013 7:12 am
Posts: 5
Hi,

I have docked the ligands with both PH disabled and enabled option. However for me the PH disabled option provided better binding pose of the ligand compared to PH enabled option including high binding sore, frequency and so on... what is the major differnce between PH enable and disable during docking. Which one will be the relaible one. Thanks


Offline
 Profile  
 
 Post subject: Re: PH disabling
PostPosted: Thu Feb 05, 2015 7:51 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 207
It is not easy to decide in general which is better this is why we offer both option. The microenvironment of a binding site can be very different from a water solution. So pH option can be used to create protonated or deprotonated ligands according to a microenvironment. The better choice is most probably which provides better (e.g. less different binding poses) docking results.


Offline
 Profile  
 
Display posts from previous:  Sort by  
 Page 1 of 1 [ 2 posts ] 

All times are UTC


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum

Search for:
Jump to:  

cron