[Zinc-fans] High-throughput molecular docking using free tools: ZINC 8, AutoDockTools 1.5.2 and Docker 1.0

[John J. Irwin]

Hi Tomas

Thank you for sharing your script. I have created an entry on our wiki, 
http://wiki.compbio.ucsf.edu/wiki/index.php/Docker, which I hope is ok. 
Please feel free to amend/augement/delete as you see fit.

John
UCSF ZINC Team


Tomas Malinauskas wrote:
> Dear All,
>
> I would like to share my BASH script (Docker 1.0) for high-throughput
> molecular docking using ligands from ZINC database and ADT as the
> molecular docking engine:
>
> http://users.ox.ac.uk/~jesu1458/docker/
>
> To illustrate a high-throughput method, docking of the inverse agonist
> (carazolol)-like ligands to a human beta-2 adrenergic GPCR was
> performed. Hopefully, Docker 1.0 and the above mentioned page might be
> useful during tutorials/workshops on virtual screening, ADT, ZINC,
> etc.
>
> Comments are welcome!
>
> Best wishes,
> Tomas
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