ADL: High Troughput Docking by AUTODOCK and/or VINA
amr_alhossary at hotmail.com
Tue May 12 03:00:16 PDT 2020
1) Instead of Vina, you can use QuickVina 2. It is MUCH faster than AutoDock Vina.
2) You can perform Blind docking over the whole receptor search space using QuickVina-W.
Both can be found from https://qvina.github.io/
Best of luck.
Dr Amr Ali Mokhtar ALHOSSARY
Research Fellow, Biomedical Informatics Lab, School of Computer Science and Engineering
50 Nanyang Avenue, NS4-04-33, Singapore 639798
T +65-9457-2816 F +65-6791-9414 aalhossary at ntu.edu.sg www.ntu.edu.sg
From: autodock-bounces at scripps.edu <autodock-bounces at scripps.edu> On Behalf Of cristina tomasella
Sent: Wednesday, May 13, 2020 1:27 AM
To: autodock at scripps.edu
Subject: ADL: High Troughput Docking by AUTODOCK and/or VINA
To Whom it concerns:
the research group in which I work is part of a network to find new potential anti-COVID 19. I have to carry out a docking of hundreds of compounds from a database in several possible binding sites .
Docking each molecule alone in each binding site might be very difficolt and make confusion. Is it possible some way to speed up (docking all together of the ligands and possibly into all the binding sites) the docking calculations by AUTODOCK and AUTODOCK VINA ?
Thanks in advance for any your consideration and support .
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