Welcome to files.docking.org!
About: This area contains static files to support ZINC, DOCK, DUDE, SEA, DUC, DOCK Blaster and other products.
Each file is timestamped so you know its age. Supported by NIH GM71896 to JJI.
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 website.
These files are provided in the hope that they will be useful, but you must use them at your own risk.
License: Whereas you are free to share results derived from the use of these files,
you may not redistribute major portions without the express written permission
of John Irwin: chemistry4biology at gmail dot com.
- /2D - 2D files organized by property for chemoinformatics
- /3D - 3D files by property for molecular docking screens
- /bb - building blocks - compounds in preparative quantitites
- /patterns - reagents by functional group, PAINS.
- /benchmarks - DUC benchmark. will contain DUDE
- /predictions - compounds with pSEA>=40 OR MaxTC>=40
- /protomers - raw files in db2.gz, mol2.gz and .solv formats. hashed in 3 levels on prot_id
- /covalent - covalent docking libraries - more than just functional group / warhead
- /rings - exports by rings
- /special - compounds by biogenicity, drug status, etc
- /catalogs - files by vendor/catalog for docking/cheminformatics
- /genes - compounds organized by the genes they hit
- /dark-matter - chemical dark matter - compounds with no predictions p-value>=40, maxtc>=40
- /scaffolds - B-M scaffolds. Work in progress
If you are looking for a file that use to be here, please write us.
Questions, problems, suggestions -> chemistry4biology at gmail dot com. Wednesday July 18, 2018.