Docker

Tomas Malinauskas from Oxford U writes:

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!