CACHE is "Critical Assessment of Computational Hit-finding Experiments". The plan for CACHE is outlined in an article now available at Nature Reviews Chemistry. https://www.nature.com/articles/s41570-022-00363-z
You are also welcome to screen the Enamine library direct from Enamine (below). ZINC is provided in the hope that it will be useful, but you must use it at your own risk.
mol2, sdf, pdbqt
|How to proceed
|3D, 1 GB per million molecules in sdf and pdbqt formats. slightly more, 1.6 GB per million in mol2. 40 GB per million in db2
|Select 3D, purchasability level: "agent", meaning compounds that are on the shelf somewhere and available direct from suppliers or procurement agents (e.g. Molport, eMolecules). About 90% expected sourcing success rate.
|3D, 1 TB per billion molecules in sdf and pdbqt formats, 1.6 TB per billion molecules for mol2. 40 TB per billion in db2
|Select 3D, purchasability level: "wait-ok", which includes in stock as well as make-on-demand, 6 weeks, 80% expected sourcing success rate. make any other changes you like. click download. Select you preferred format and download method.
|2D, 29 GB (smiles plus data)
|Enamine REAL Database
|supplied as SMILES. Build your own 3D molecules.
|2D, 20 GB
|ZINC20 or the 2D link below
|Download from the 2D tranche browser, build your own 3D molecules
Because of the war in Eastern Europe, we are making available additional libraries that may be easier to access because the stocks are not held in a war zone. We include the original smiles, plus we have calculated InChIkey and the ZINC-22 tranche, which includes the heavy atom count and logP bin.
|Smiles, inchikey, HAC, logP
|Chemspace SC 346K
|Chemspace BB 713K
|Mcule Ultimate Express 1 step 578,693
|mcule Express 1 step
|Mcule Ultimate Express 2 step 57.4M
|Mcule Express 2 step
|Mcule Purchasable Full 7.5M
Mcule purchasable full SDF
Mcule purchasable full SMI
|Mcule Purchasable In stock 5.0M
Mcule purchasable in stock SDF
Mcule purchasable in stock SMI