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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28654383 | T10 native IFP available |
T10 selection_import_t10 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -18.6569 | -0.741272 | 16 | 9 | Pose |
| Z28654383 | T11 native IFP available |
T11 selection_import_t11 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -24.4787 | -0.811457 | 17 | 4 | Pose |
| Z28654383 | T12 native IFP available |
T12 selection_import_t12 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -37.6491 | -0.870253 | 14 | 12 | Pose |
| Z28654383 | T09 native IFP available |
T09 selection_import_t09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -35.2038 | -0.877524 | 17 | 3 | Pose |
| Z28654383 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -18.6285 | -0.584181 | 13 | 3 | Pose |
| Z28654383 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -31.297 | -0.881199 | 17 | 4 | Pose |
| Z28654383 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.390 | native_similarity | final_rank_score | -26.6323 | -0.692476 | 18 | 7 | Pose |
| Z28654383 | T03 native IFP available |
T03 selection_import_t03 |
0.745 | 1.000 | 0.273 | native_similarity | final_rank_score | -23.2831 | -0.867463 | 13 | 3 | Pose |
| Z28654383 | T19 native IFP available |
T19 selection_import_t19 |
0.739 | 1.000 | 0.255 | native_similarity | final_rank_score | -36.752 | -1.00306 | 22 | 6 | Pose |