DOCK 3.8 is the new version (Jan 2021) of ZINC. DOCK 3.8 uses a new library, [ZINC22].
DOCK 3.8.2 is the current production version of DOCK 3, as of May 3, 2021.
DOCK 3.8 is installed on our cluster and on Wynton. It is available on AWS via a docker container. It should be runnable on any modern HPC platform.
Mechanically, docking has the following steps.
- prepare gridfiles (dockfiles)
- select database subset to run
- move all files to the target platform
- run docking at scale
- merge the results (top_poses.py)
- move results back to your server.
- process the results (interaction fingerprint, strain filter, clustering, manual review)
- final re-extract of top poses for hit picking party.
- archive the results.
Step by Step instructions
During development, this was the script we used to explain how to dock: How to dock in DOCK3.8