4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57985071 | T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -16.3249 | -0.53571 | 13 | 4 | Pose |
| Z57985071 | T03 native IFP available |
T03 selection_import_t03 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -27.8714 | -0.807819 | 20 | 3 | Pose |
| Z57985071 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -27.3146 | -0.930646 | 16 | 9 | Pose |
| Z57985071 | T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -27.678 | -0.758922 | 19 | 1 | Pose |
| Z57985071 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.941 | -0.735911 | 19 | 3 | Pose |
| Z57985071 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.9367 | -0.768703 | 20 | 5 | Pose |
| Z57985071 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -20.5544 | -0.658922 | 17 | 4 | Pose |
| Z57985071 | T18 native IFP available |
T18 selection_import_t18 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.4676 | -0.593454 | 16 | 3 | Pose |
| Z57985071 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -32.7634 | -1.04664 | 23 | 7 | Pose |