pdb_id,target,native_ligand,selected_redocking_protocol,strict_top_pose_pass,generated_mode_recovery_pass,top_mode_dg_kcal_mol,top_mode_rmsd_A,best_rmsd_mode_number,best_rmsd_A,reference_mode_for_binding_calibration,reference_dg_for_binding_calibration,reference_rmsd_for_binding_calibration,reference_energy_source,validation_class_fixed,manuscript_interpretation
4LVT,Bcl-2,1XJ,native_ligand_box,True,True,-11.06,1.956,2,0.951,1,-11.06,1.956,Top-ranked redocking pose; strict RMSD criterion passed,Strict top-pose validation PASS,Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
2AMA,AR,DHT,native_ligand_box_openbabel_receptor,True,True,-11.09,0.37,1,0.37,1,-11.09,0.37,Top-ranked redocking pose; strict RMSD criterion passed,Strict top-pose validation PASS,Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
6OAC,PI3Kα,M1J,native_ligand_box_openbabel_receptor,True,True,-8.804,0.811,1,0.811,1,-8.804,0.811,Top-ranked redocking pose; strict RMSD criterion passed,Strict top-pose validation PASS,Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
3MVH,AKT1,WFE,native_ligand_box_openbabel_receptor,True,True,-11.37,0.588,1,0.588,1,-11.37,0.588,Top-ranked redocking pose; strict RMSD criterion passed,Strict top-pose validation PASS,Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
4JSP,mTOR,AGS,tight_native_box,False,True,-6.969,3.001,13,1.274,13,-6.578,1.274,Native-like generated mode energy from mpo_project/phase3_target_pdb_validation/redocking/4JSP/AGS_redocked_tight_out.pdbqt,Generated-mode pose recovery PASS,"Native-like pose recovered among generated modes with best-mode RMSD <= 2.0 A; top-scoring pose did not meet strict top-pose criterion, consistent with known scoring-function limitations for flexible binding sites."
3V3N,5AR2,MIY,native_ligand_box,False,True,-8.989,8.528,2,1.326,2,-8.963,1.326,Native-like generated mode energy from mpo_project/phase3_target_pdb_validation/redocking/3V3N/MIY_redocked_out.pdbqt,Generated-mode pose recovery PASS,"Native-like pose recovered among generated modes with best-mode RMSD <= 2.0 A; top-scoring pose did not meet strict top-pose criterion, consistent with known scoring-function limitations for flexible binding sites."
1IVO,EGFR,,,False,False,,,,,,,,No suitable drug-like co-crystallized native ligand; comparative/literature-site docking model,Comparative/literature-site model,No suitable drug-like co-crystallized native ligand was available; docking was interpreted as comparative/literature-site scoring rather than definitive pose validation.
1QX3,Caspase-3,,,False,False,,,,,,,,No suitable drug-like co-crystallized native ligand; comparative/literature-site docking model,Comparative/literature-site model,No suitable drug-like co-crystallized native ligand was available; docking was interpreted as comparative/literature-site scoring rather than definitive pose validation.
5LNK,Complex I,,,False,False,,,,,,,,No suitable drug-like co-crystallized native ligand; comparative/literature-site docking model,Comparative/literature-site model,No suitable drug-like co-crystallized native ligand was available; docking was interpreted as comparative/literature-site scoring rather than definitive pose validation.
