BROOD 3.2 Databases
The database ChEMBL31 contains all possible fragments, up to three attachment points, whereas ChEMBL31_lite is curated to prioritize fragments with medicinal relevance.
- chembl31.tar.gz (23.7 GB)
- chembl31_lite.tar.gz (9.9GB)
BROOD 3.0 Database
- chembl20.tgz (5.9 GB)
- chembl20.zip (5.9 GB)
Please note the above two 3.0 files provide exactly the same BROOD database. The .zip format is more suitable for Windows users.
OMEGA 3D Databases
- KISHIDA_2016_specified_stereos_filtered_omega200.oeb.gz (5.2 GB)
- KISHIDA_2016_specified_stereos_unfiltered_omega200.oeb.gz (5.8 GB)
- KISHIDA_2016_unspecified_stereos_filtered_omega200.oeb.gz (7.9 GB)
- KISHIDA_2016_unspecified_stereos_unfiltered_omega200.oeb.gz (8.5 GB)
Please note these databases are generated with OMEGA 3.0.0. To access the Namiki databases please contact firstname.lastname@example.org. These databases are provided for our Japanese customers only.
OMEGA Fragment Library
Fragments collated from commonly used electronic databases, such as Enamine Building Blocks
Available ready-to-search SiteHopper patch databases for rapid comparison of protein binding sites.
Databases of~40,000 protein-ligand binding sites, or ~300,000 potential protein binding sites, the latter identified via OEPocket and F-Pocket 4.0 The datasets were generated using ~40,000 prepared design units from roughly 21,000 PDB files.
- SiteHopper_Guide_to_Pharmacology_Patch_DB_OEv1.0.shdb (26 GB)
- SiteHopper_Guide_to_Pharmacology_Alternate_Sites_Patch_DB_OEv1.0.shdb (338 GB)
Database of SiteHopper patches based on AlphaFold2v1 structures downloaded on 10/19/2021. We utilized F-pocket and OEPocket to detect potential binding pockets. The pockets were filtered to satisfy a requirement that all residues in the identified pocket were considered a high quality prediction (prediction value in B-factor column = 100). The database contains ~106,000 patches of potential binding sites.
Spruce Loop Template Database