Glide HTVS docking results of Enamine REAL lead-like library (1.56 billion compounds) for targets SurA and GAK

This dataset is composed of two sets of docking results for the 1.56 billion compounds of the Enamine REAL (ER) lead-like library (obtained March 2021). The intended use of the data is to serve as a giga-scale benchmarking dataset, e.g. for machine learning approaches. Both docking studies were performed with Schrödinger Suite 2021-1 Glide (v9), using the HTVS protocol. [1] Results for the SurA target (receptor based on PDB-ID 1m5y, chain A): Enamine_REAL_lead-like_SurA_glide_HTVS_docking_scores.csv.gz [2] Results for the GAK target (receptor PDB-ID 4y8d, chain A; hydrogen-bonding constraint on Cys126 backbone amide hydrogen was used): Enamine_REAL_lead-like_GAK_glide_HTVS_docking_scores.csv.gz Result files are gzipped, white-space separated text files with the following fields: SMILES, compound title (ER identifier), (Glide) docking score. Compounds that failed to produce any conformers in ligand preparation or failed to produce a pose during docking for any reason were assigned a score 5.0.