DOCK 3.8: Difference between revisions
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[[How to dock in DOCK3.8]] | [[How to dock in DOCK3.8]] | ||
[[ | [[Docking Analysis in DOCK3.8]] | ||
[[How to build libraries for DOCK 3.8]] | [[How to build libraries for DOCK 3.8]] | ||
Revision as of 22:17, 15 March 2022
DOCK 3.8 is the new version (Jan 2021) of ZINC. DOCK 3.8 uses a new library, [ZINC22].
How to build libraries for DOCK 3.8
DOCK 3.8.2 is the current production version of DOCK 3, as of May 3, 2021.
Availability
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.
General Use
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