PDBbind v.2013 core set manually curated to optimize the hydrogen bond network considering protein and ligand protonation states. The description of this dataset preparation is published in the follow
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4640 (TID: 100008), and it has 49 rows and
Molecular docking using models of receptor (protein) and ligand (Testosterone) was carried out using Schrodinger Glide Maestro, USA software. GPCR 205 displayed highest docking score of -8.3Kcal/mol.
