disease_panel,target,gene_or_protein,pdb_id,pdb_file_present,n_compounds_docked,compounds_docked,box_positions_used,exhaustiveness_values,best_dg_min,best_dg_median,best_dg_max,target_rationale,docking_site_definition,grid_center_sensitivity_status,redocking_rmsd_angstrom,native_ligand,native_ligand_available,redocking_status,validation_status,notes
Colon,Complex I,NADH dehydrogenase / mitochondrial Complex I,5LNK,True,5,5-FU; Annomuricin C; Gefitinib; Muricatacin; Oxaliplatin,105- 42- 242 | 106- 47- 238 | 109- 40- 248 | 113- 45- 240,12,-10.43,-6.659,-5.149,Mitochondrial target relevant to acetogenin mechanism and toxicity/liability interpretation.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,,FMN,No suitable drug-like co-crystallized native ligand,Comparative/literature-site model,Comparative/literature-site model,"SF4 is an iron-sulfur cluster and FMN is a cofactor, not an ideal drug-like native ligand for docking validation. Final redocking/calibration status: No suitable drug-like co-crystallized native ligand was available; docking was interpreted as comparative/literature-site scoring rather than definitive pose validation."
Colon,EGFR,EGFR,1IVO,True,5,5-FU; Annomuricin C; Gefitinib; Muricatacin; Oxaliplatin,35- 15- 50 | 40- 10- 45 | 45- 5- 50,12,-7.322,-5.642,-4.547,Receptor tyrosine kinase target with approved oncology-drug relevance.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,,,No suitable drug-like co-crystallized native ligand,Comparative/literature-site model,Comparative/literature-site model,Only waters/glycan-like HETATM groups detected near structure; no suitable dockable native inhibitor found. Final redocking/calibration status: No suitable drug-like co-crystallized native ligand was available; docking was interpreted as comparative/literature-site scoring rather than definitive pose validation.
Colon,mTOR,MTOR,4JSP,True,5,5-FU; Annomuricin C; Gefitinib; Muricatacin; Oxaliplatin,40- -30- -40 | 45- -20- -50,12,-8.634,-5.87,-5.152,PI3K/AKT/mTOR pathway node relevant to growth signaling and therapeutic resistance.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,1.274,AGS,Yes - final redocking reference available,Generated-mode pose recovery PASS,Generated-mode recovery,"Highest priority. AGS is a dockable co-crystallized ligand in mTOR. Final redocking/calibration status: 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."
Prostate,5AR2,SRD5A2,3V3N,True,8,Annomuricin A; Annopentocin A; Corossolin; Docetaxel; Enzalutamide; Finasteride; Isoannonacinone; Muricatacin,-10- 10- -5 | -10- 15- -10 | -21- 5- -3 | 0- 5- -10,12,-9.856,-7.374,-6.223,Androgen metabolism target relevant to prostate cancer comparator biology.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,1.326,MIY,Yes - final redocking reference available,Generated-mode pose recovery PASS,Generated-mode recovery,"MIY chain B is nearest to the docking box and is suitable for 5AR2 redocking. Final redocking/calibration status: 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."
Prostate,AR,AR,2AMA,True,8,Annomuricin A; Annopentocin A; Corossolin; Docetaxel; Enzalutamide; Finasteride; Isoannonacinone; Muricatacin,0- -15- 10 | 10- 5- -10 | 15- 10- 0 | 5- 20- -5,12,-9.207,-7.585,-6.832,Androgen receptor target central to prostate cancer signaling.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,0.37,DHT,Yes - final redocking reference available,Strict top-pose validation PASS,Strict top-pose validation,DHT is a biologically relevant androgen receptor ligand. Final redocking/calibration status: Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
Prostate,Bcl-2,BCL2,4LVT,True,8,Annomuricin A; Annopentocin A; Corossolin; Docetaxel; Enzalutamide; Finasteride; Isoannonacinone; Muricatacin,-5- 15- -5 | 10- 0- 10 | 10- 5- 5 | 20- 5- -5,12,-7.902,-6.323499999999999,-5.427,Apoptosis-regulatory protein relevant to cancer survival signaling.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,1.956,1XJ,Yes - final redocking reference available,Strict top-pose validation PASS,Strict top-pose validation,High priority. 1XJ is a dockable Bcl-2 ligand. Final redocking/calibration status: Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
Prostate,EGFR,EGFR,1IVO,True,8,Annomuricin A; Annopentocin A; Corossolin; Docetaxel; Enzalutamide; Finasteride; Isoannonacinone; Muricatacin,15- 0- 55 | 20- -10- 50 | 20- 5- 45 | 30- 0- 50 | 40- -5- 55 | 40- 0- 60 | 40- 10- 45,12,-9.752,-8.6975,-6.184,Receptor tyrosine kinase target with approved oncology-drug relevance.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,,,No suitable drug-like co-crystallized native ligand,Comparative/literature-site model,Comparative/literature-site model,Only waters/glycan-like HETATM groups detected near structure; no suitable dockable native inhibitor found. Final redocking/calibration status: No suitable drug-like co-crystallized native ligand was available; docking was interpreted as comparative/literature-site scoring rather than definitive pose validation.
Prostate,mTOR,MTOR,4JSP,True,8,Annomuricin A; Annopentocin A; Corossolin; Docetaxel; Enzalutamide; Finasteride; Isoannonacinone; Muricatacin,25- -10- -35 | 37- -20- -43 | 45- -20- -50 | 45- -25- -45,12,-7.95,-6.6315,-4.953,PI3K/AKT/mTOR pathway node relevant to growth signaling and therapeutic resistance.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,1.274,AGS,Yes - final redocking reference available,Generated-mode pose recovery PASS,Generated-mode recovery,"Highest priority. AGS is a dockable co-crystallized ligand in mTOR. Final redocking/calibration status: 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."
RCC,AKT1,AKT1,3MVH,True,7,Annonacin; Axitinib; Bullatacin; Cis-uvariamicin IV; Muricatacin; Pazopanib; Sunitinib,10- 0- -5 | 15- -5- -5 | 20- 0- -10 | 20- 5- -5 | 25- -5- -5 | 5- 5- -5,12,-8.089,-7.643,-5.37,PI3K/AKT pathway kinase relevant to survival signaling.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,0.588,WFE,Yes - final redocking reference available,Strict top-pose validation PASS,Strict top-pose validation,Use WFE if redocking AKT1. Do not use TPO as the primary native ligand because it is a modified residue/phosphorylation-type group. Final redocking/calibration status: Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
RCC,Bcl-2,BCL2,4LVT,True,7,Annonacin; Axitinib; Bullatacin; Cis-uvariamicin IV; Muricatacin; Pazopanib; Sunitinib,-5- -5- -15 | 0- 0- -15 | 10- 5- 5 | 15- -10- -10 | 20- 5- -5,12,-10.46,-8.859,-6.875,Apoptosis-regulatory protein relevant to cancer survival signaling.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,1.956,1XJ,Yes - final redocking reference available,Strict top-pose validation PASS,Strict top-pose validation,High priority. 1XJ is a dockable Bcl-2 ligand. Final redocking/calibration status: Strict top-ranked redocking pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A.
RCC,Caspase-3,CASP3,1QX3,True,7,Annonacin; Axitinib; Bullatacin; Cis-uvariamicin IV; Muricatacin; Pazopanib; Sunitinib,10- 10- 5 | 15- 10- 0 | 15- 5- 10 | 5- 5- 10,12,-7.452,-6.234,-4.216,Apoptosis executioner protein included for cell-death pathway relevance.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,,,No suitable drug-like co-crystallized native ligand,Comparative/literature-site model,Comparative/literature-site model,Only waters detected; no suitable dockable native ligand found. Final redocking/calibration status: No suitable drug-like co-crystallized native ligand was available; docking was interpreted as comparative/literature-site scoring rather than definitive pose validation.
RCC,PI3Kα,PIK3CA,6OAC,True,7,Annonacin; Axitinib; Bullatacin; Cis-uvariamicin IV; Muricatacin; Pazopanib; Sunitinib,0- 10- 10 | 10- 0- 20 | 15- -15- 5 | 15- -5- 10 | 15- 10- 15 | 5- 5- 10,12,-10.65,-9.042,-7.181,PI3K pathway target relevant to RCC and growth signaling.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,0.811,M1J,Yes - final redocking reference available,Strict top-pose validation PASS,Strict top-pose validation,"M1J was retained as the native reference ligand. An initial pocket-alignment review was followed by final redocking, in which the top-ranked pose reproduced the crystallographic binding mode with heavy-atom RMSD <= 2.0 A."
RCC,mTOR,MTOR,4JSP,True,7,Annonacin; Axitinib; Bullatacin; Cis-uvariamicin IV; Muricatacin; Pazopanib; Sunitinib,30- -25- -35 | 40- -15- -35 | 40- -25- -35 | 40- -30- -40 | 50- -20- -45,12,-11.46,-8.634,-6.819,PI3K/AKT/mTOR pathway node relevant to growth signaling and therapeutic resistance.,Prespecified target-specific multi-center coordinates inherited from the locked internal docking protocol.,Complete: 20 prespecified grid centers per target-ligand pair.,1.274,AGS,Yes - final redocking reference available,Generated-mode pose recovery PASS,Generated-mode recovery,"Highest priority. AGS is a dockable co-crystallized ligand in mTOR. Final redocking/calibration status: 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."
