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 <CCP4BB@JISCMAIL.AC.UK> 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&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
