Welcome to ep4.docking.org

These are files related to Gahbauer, et al and Shoichet, 2023. The 39M 2D molecules are downloadable here. Each line contains SMILES, ZINC ID, Enamine's ID The 39M 3D files (db2.gz format) are best downloaded using a script ep4_3d_list.sh. You can also download individual files via the MWT-250-300 and MWT-300-400 directories, below. MWT-250-300 MWT-250-400_database_sID.smi.gz MWT-300-400 README.html ep4_3d_list.sh John Irwin, Fri Oct 13, 2023.
[ICO]NameLast modifiedSizeDescription
[DIR]MWT-250-300/ 2021-05-23 17:09 -  
[ ]MWT-250-400_database..>2023-10-13 12:01 424M 
[DIR]MWT-300-400/ 2021-05-23 16:42 -  
[ ]ep4_3d_list.sh 2023-10-13 13:50 4.7M 
These files are for ep4.docking.org This extract of ZINC-22 is provided in the hope that it will be useful, but you must use it at your own risk.