2 compounds in matrix
7 best compound-target hits listed
7 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56569637 [H]N(/C(O)=C1/C=CC=C/C1=N\S(=O)(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
T22 native IFP available |
T22 selection_import_t22 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -32.912 | -0.852647 | 21 | 9 | Pose |
| Z56569637 [H]N(C(=O)c1ccccc1N([H])S(=O)(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -20.297 | -0.664056 | 12 | 4 | Pose |
| Z56569637 [H]N(/C(O)=C1/C=CC=C/C1=N\S(=O)(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
T03 native IFP available |
T03 selection_import_t03 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -29.0425 | -0.931161 | 19 | 3 | Pose |
| Z56569637 [H]N(/C(O)=C1/C=CC=C/C1=N\S(=O)(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -27.092 | -0.72614 | 16 | 2 | Pose |
| Z56569637 [H]N(C(=O)c1ccccc1N([H])S(=O)(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.7625 | -0.708422 | 15 | 5 | Pose |
| Z56569637 [H]N(C(=O)c1ccccc1N([H])S(=O)(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
T17 native IFP available |
T17 selection_import_t17 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -20.7438 | -0.655771 | 20 | 5 | Pose |
| Z56569637 [H]N(/C(O)=C1/C=CC=C/C1=N\S(=O)(=O)c1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -27.5151 | -0.712826 | 16 | 2 | Pose |