[BiO BB] about virtual screening
skhadar at gmail.com
Wed Apr 21 11:29:34 EDT 2010
If you are planning to screen a protein target for ligands with various
You can use ChEMBL as suggested by Dan or PubChem or ZINC databases.
To begin with you should have a target, some hypothesis around this protein
to justify the virtual screening.
Then you can download one of the small molecule libraries and perform your
You may try AutoDock Vina (I heard its capable of virtual screening and it
is freely available) or commercial packages for insilico screening.
Trust this helps,
On Wed, Apr 21, 2010 at 3:02 AM, Dan Bolser <dan.bolser at gmail.com> wrote:
> I'm not sure, but I know there is a lot of information at ChEMBL
> On 19 April 2010 18:23, swati srivastava
> <coolswati.srivastava1 at gmail.com> wrote:
> > In my desertation i have to do virtual screening.
> > can someone tell me about the best tool fr this and steps?
> > I will be very thankful
> > Swati Srivastava
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