Database of Bioactive and Decoy Poses for Assessing the Correct Bioactive Conformation

Collection of three datasets used in the publication “Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity” These datasets consist of a set of systems, each represented by a folder named after its PDB ID. Inside each folder, you will find one PDB file (or multiple files in the minimized set) containing the protein atoms, an SDF file for the bioactive pose (which includes the HyPhar descriptors), and an SDF file containing the bioactive pose together with representative decoy poses. The decoy poses range from 0-2Å, 2-4Å, 4-6Å, 6–8Å, and >8 Å RMSD with respect to the bioactive form. DB1000: 1000 protein–ligand complexes derived from the PDBBind 2020 refined set. DBEMin: 531 minimized protein–ligand systems derived from DB1000. Each system includes representative PDB files for the bioactive and decoy poses (six in total). DBGPCR: 196 GPCR protein–ligand complexes derived from GPCRdb.