Re: [ccp4bb] Ligand discrimination

2020-03-27 Thread Robbie Joosten 
Hi Nicolas,

VHELIBS does a good job at that. Keep in mind though that the distinction 
between additives and functional molecules is done based on a list of 
compounds. There are compounds that can serve both as crystallisation agent and 
ligand in different contexts.

Cheers,
Robbie 

> -Original Message-
> From: CCP4 bulletin board  On Behalf Of Nicolas
> Soler
> Sent: Friday, March 27, 2020 13:28
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] Ligand discrimination
> 
> Dear all,
> 
> Could somebody point me to a good tool that providing a pdb id, could
> analyze its ligand(s) and distinguish between crystallographic agents and
> putative drugs.
> 
> Many thanks in advance,
> 
> Nicolas
> 
> 
> 
> 
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1



To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1

[ccp4bb] Ligand discrimination

2020-03-27 Thread Nicolas Soler 

Dear all,

Could somebody point me to a good tool that providing a pdb id, could 
analyze its ligand(s) and distinguish between crystallographic agents 
and putative drugs.


Many thanks in advance,

Nicolas



To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1