ADL: High Troughput Docking by AUTODOCK and/or VINA

Cesar Millan-Pacheco cmp at uaem.mx
Tue May 12 07:08:21 PDT 2020


Hi,

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.

Best.

_________________________________________________

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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>
>


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