Data For: Retrieval Augmented Docking using Hierarchical Navigable Small Worlds

These are the DOCK scores for the DUDE-Z "goldilocks" molecules docked to each of the 43 DUDE-Z proteins used in the paper:  Retrieval Augmented Docking using Hierarchical Navigable Small Worlds.

The data is saved as a pickle of a python dictionary. The keys are the ZINC IDs of the molecules, and the values are lists where the first entry is the corresponding SMILES string, and the second is a dictionary of DOCK scores for each DUDE-Z receptor. If a receptor does not appear in a particularly molecule's dictionary, it means that the molecule failed to dock to the receptor.

{

zinc_id1: [SMILES,  {receptor1:score, receptor2:score,...} ],

zinc_id2: [SMILES,  {receptor1:score, receptor2:score,...} ],

....

}