ADL: High Troughput Docking by AUTODOCK and/or VINA
cmp at uaem.mx
Tue May 12 07:08:21 PDT 2020
you can setup a configurational input for each binding site and run it by
using linux scripts or make a blind docking and isolate only those oputputs
that you believe that are relevant.
César Millán Pacheco
Facultad de Farmacia
Universidad Autonoma del Estado de Morelos
Tel: 777 3297020
Fax: 777 3207040
email: cmp at uaem.mx
c <pachequin at gmail.com>esar.millanp at uaem.edu.mx
On Tue, May 12, 2020 at 3:31 AM cristina tomasella <
cristinatomasella90 at gmail.com> wrote:
> To Whom it concerns:
> Dear Mrs/Mr,
> 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 .
> Best regards,
> Cristina Tomasella
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