2 compounds in matrix
8 best compound-target hits listed
8 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.
| Compound | Best | Mean | Targets | T01 | T02 | T06 | T09 | T11 | T13 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_186 | 0.890 | 0.842 | 2 | 0.89 | 0.79 | ||||||
| KB_HAT_186 | 0.877 | 0.841 | 6 | 0.84 | 0.86 | 0.82 | 0.88 | 0.84 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_186 | T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -25.4126 | -1.15614 | 14 | 6 | Pose |
| KB_HAT_186 | T09 native IFP available |
T09 selection_import_t09 |
0.877 | 1.000 | 0.650 | native_similarity | final_rank_score | -24.3289 | -1.11276 | 18 | 4 | Pose |
| KB_HAT_186 | T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -20.8724 | -1.11735 | 18 | 2 | Pose |
| KB_HAT_186 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -23.2936 | -1.15872 | 16 | 3 | Pose |
| KB_HAT_186 | T13 native IFP available |
T13 selection_import_t13 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -23.9938 | -1.17453 | 17 | 5 | Pose |
| KB_HAT_186 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -22.6829 | -1.13326 | 18 | 2 | Pose |
| KB_HAT_186 | T14 native IFP available |
T14 selection_import_t14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -18.037 | -0.962226 | 14 | 8 | Pose |
| KB_HAT_186 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -13.1552 | -0.846262 | 11 | 5 | Pose |