Download by catalog

Downloading 3D lead-like models from a particular catalog

• 1. get the script.

http://files.docking.org/catalogs/getleadlike.csh

or

http://files.docking.org/catalogs/getfraglike.csh

• 2. get the mapping from ZINC ID to catalog codes. Say ChemBridge, thus chbr. Also ChemDiv cdiv.

http://files.docking.org/catalogs/50/chbr/chbr-zinc.txt.gz

Where 50,40,30,20,10,1 are different purchasability levels. The columns are: vendor code, ZINC ID, InChIKey (for cross-referencing)

• 3. Get the data for each lead-like tranche

http://files.docking.org/catalogs/50/chbr/lead-like.tgz

• 4. Uncompress lead-like.tgz

tar xzf lead-like.tgz

• 5. Download the 3D models.

cd lead-like; csh ../getleadlike.csh

or

cd frag-like; csh ../getfraglike.csh

Any errors, problems, suggestions, please John. The same procedure can be followed for ChemDiv (cdiv) and FCH Group (fchgroup).

The same procedure can be followed for frag-like as well as lead-like. Other vendors can and will be prepared, but they take time. Please write me to expedite certain catalogs.

Note that we only export for lead-like and frag-like, as they are relevant for docking.