The dataset contains results of docking-experiments on five different GPCRs;
1) the docked poses of ligands and decoys. (*_docked.sdf)
2) the crystal structure of the protein that was used for the docking. (*_protein.pdb)
3) the co-crystalized ligand. (*_ligand.mol2)
The files are named by the corresponding Protein Data Bank code, e.g. 2RH1 corresponds with the
"High resolution crystal structure of human B2-adrenergic G protein-coupled receptor."

1) 2D coordinates of ligands were retrieved from ChEMBL (v19), selecting antagonist with high affinity (pChEMBL > 7) and a molecular weight < 500 Da. 
Subsequently 100 ligands were selected based on clustering using FCFP_4 fingerprints. These ligands were matched with decoys using the DUD-e webservice.
3D-coordinates and tautomeric states were generated using Ligprep (LigPrep, version 3.1, Schrödinger, LLC, New York, NY, 2014.) 
Subsequently these compounds were docked using Glide-sp (Glide, version 6.4, Schrödinger, LLC, New York, NY, 2014.) and retaining up to 50 poses.

2+3) 3D-coordinates of the protein and ligand were retrieved from the Protein Data Bank and processed using the protein preperation wizard 
(Schrödinger Suite 2014-3 Protein Preparation Wizard; Epik version 2.9, Schrödinger, LLC, New York, NY, 2014; Impact version 6.4, Schrödinger, LLC, New York, NY, 2014; Prime version 3.7, Schrödinger, LLC, New York, NY, 2014.)