ADL: large ligand

Amr AL-HOSSARY amr_alhossary at hotmail.com
Mon Dec 15 18:23:11 PST 2014


I think Vina can be used, but it would consume a tremendous amount of time. 

Also QuickVina 2.1 (under development) can be.
May you send me the protein and the ligand?

Regards

Amr



Best Regards, 
Amr AL-HOSSARY 


Amr Ali AL-HOSSARY |   Ph.D. Student | International PhD program in
Computational Biology and Bioinformatics | School of Computer
Engineering |   Nanyang Technological University | Singapore (GMT+8)
|  Email:  aalhossary at pmail.ntu.edu.sg |  Mobile: +65-94572816 





-----Original Message-----
From: autodock-bounces at scripps.edu [mailto:autodock-bounces at scripps.edu] On
Behalf Of f.namazifar at sci.ui.ac.ir
Sent: Tuesday, December 16, 2014 6:00 AM
To: autodock at scripps.edu
Subject: ADL: large ligand

Hi. I want to do protein-ligand docking. But the ligand is large and
flexible  with 546 rotatable bonds set TORSDOF 546. I have two questions:
1- When I used autodock4.2 I received this error:"too many torsions.  
maximum number of
torsion is 32". How can I solve this problem?
2- Can I use vina for this system?
Best Regards.







----------------------------------------------------------------
University of Isfahan (http://www.ui.ac.ir)

________________________________________________
--- ADL: AutoDock List  --- http://autodock.scripps.edu/mailing_list ---



More information about the autodock mailing list