2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28654534 | T11 native IFP available |
T11 selection_import_t11 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -28.2825 | -0.877557 | 16 | 5 | Pose |
| Z28654534 | T14 native IFP available |
T14 selection_import_t14 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -27.6357 | -0.717146 | 18 | 5 | Pose |
| Z28654534 | T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -36.7604 | -0.844876 | 12 | 7 | Pose |
| Z28654534 | T09 native IFP available |
T09 selection_import_t09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -32.8408 | -0.827611 | 17 | 4 | Pose |
| Z28654534 | T12 native IFP available |
T12 selection_import_t12 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -31.3226 | -0.814606 | 14 | 10 | Pose |
| Z28654534 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -27.3947 | -0.806953 | 16 | 5 | Pose |
| Z28654534 | T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -26.8387 | -0.819835 | 18 | 6 | Pose |
| Z28654534 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.9968 | -0.633197 | 16 | 7 | Pose |
| Z28654534 | T02 native IFP available |
T02 selection_import_t02 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -28.1292 | -0.845742 | 15 | 7 | Pose |