StrAcTable is a large, annotated list of protein-ligand complexes with associated binding affinity data. It is the result of a fully automated workflow applying LigandFinder, StructureProfiler and ActivityFinder – to PDB and ChEMBL data. With StrAcTable we hope to contribute to better machine...

The SAVI library is a collection of over a billion synthetically accessible compounds developed at the NIH as an open alternative to commercial chemical spaces. However, handling this vast collection explicitly is computationally demanding for drug discovery applications. To address this, we created...