1 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 | T03 | T08 | T14 | T15 | T16 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_169 | 0.936 | 0.822 | 8 | 0.86 | 0.85 | 0.80 | 0.79 | 0.79 | 0.80 | 0.74 | 0.94 |
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_169 | T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -19.022 | -0.6671 | 10 | 6 | Pose |
| KB_HAT_169 | T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -25.4852 | -0.896864 | 17 | 4 | Pose |
| KB_HAT_169 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -32.209 | -1.09425 | 15 | 4 | Pose |
| KB_HAT_169 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -21.2791 | -0.767808 | 12 | 6 | Pose |
| KB_HAT_169 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.6786 | -0.724067 | 12 | 4 | Pose |
| KB_HAT_169 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -25.4495 | -0.787681 | 11 | 5 | Pose |
| KB_HAT_169 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -24.6469 | -0.829773 | 15 | 5 | Pose |
| KB_HAT_169 | T19 native IFP available |
T19 selection_import_t19 |
0.742 | 1.000 | 0.262 | native_similarity | final_rank_score | -26.9128 | -1.05105 | 19 | 7 | Pose |