Welcome to ZINC15 predictions!
About: Use this area to download commercially available molecules with target predictions organized by physical property tranche, gene and purchasability.
These files are refreshed monthly or so, or if you ask us.
Caveat Emptor: We do not guarantee the quality of any molecule for any purpose and take
no responsibility for errors arising from the use of this database.
ZINC is provided in the hope that it will be useful, but you must use it at your own risk.
Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC,
you may not redistribute major portions of ZINC without the express written permission
of John Irwin: chemistry4biology at gmail dot com.
ZINC 15 - Predictions by physical property tranche
- These files are generated on a rolling basis.
- Versions are dated, and the current version is indicated.
- Step 1 is to get you scripts to download in 3D.
- Step 2 will be to have static exports of 3D for immediate download.
Instructions for downloading 3D models by catalog for docking.
Dear reviewer: This script not yet ready. Actively working on it.
Here are the steps. You must have csh, curl and wget, which are standard on linux.
- Get the script, below: http://files.docking.org/catalogs/getfiles.csh
- Follow the instructions in that script to
- Get the mapping from ZINC ID to the vendor's codes
- e.g. http://files.docking.org/catalogs/20/fchgroup/fchgroup-info.txt.gz
- The columns are: FCH code, ZINC ID, InChIKey (for cross-referencing)
- Choose lead-like or fragment like and get the relevant index files.
- e.g. wget -e robots=off -r -l1 --no-parent "http://files.docking.org/catalogs/1/bitterdb/frag-like/"
- Get the 3D models using csh getfiles.csh (this may take a while!)
Any errors, problems, suggestions, please write me.
here's how to test no actives:
- http://zinc15.docking.org/substances/having/genes/?ecfp4_fp-tanimoto-40=ZINC000087200955
biogenic neighbors:
http://zinc15.docking.org/substances/subsets/biogenic?ecfp4_fp-tanimoto-40=ZINC000087200955
in vitro neighbors.
http://zinc15.docking.org/substances/subsets/in-vitro/?ecfp4_fp-tanimoto-40=ZINC000087200955
turns out we had one here.
-- John
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