ADL: AutoDock Vina at mcule.com

Róbert Kiss rkiss at mcule.com
Thu May 31 12:37:11 PDT 2012


Hi Oleg,

On Thu, May 31, 2012 at 1:48 AM, Oleg Trott <trott at scripps.edu> wrote:
> Dear Robert,
>
> That looks very nice! I'm curious, what libraries do you screen, and
> do the users need to contact the vendors themselves, or is the
> ordering streamlined too?

Thanks! Users can screen the mcule database or a subset of thereof by
default. We will allow the screening of user uploaded libraries too
very soon. The mcule database contains purchasable compounds only, so
any virtual hit coming our of the screening can be ordered by a few
clicks.

 I'm assuming this is all done on Amazon's
> EC2 ?
>

We have a dedicated server at another cloud provider, but we allocate
Amazon EC2 machines automatically for larger calculations.

Regards,
Robert


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