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

[Tomas Malinauskas]

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