1 compounds in matrix
7 best compound-target hits listed
7 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 | T10 | T15 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_125 | 0.936 | 0.841 | 7 | 0.81 | 0.91 | 0.80 | 0.79 | 0.73 | 0.94 | 0.90 |
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_125 | T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -21.8705 | -0.696089 | 10 | 5 | Pose |
| KB_HAT_125 | T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -27.6672 | -0.89143 | 15 | 10 | Pose |
| KB_HAT_125 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -30.0238 | -0.98876 | 18 | 10 | Pose |
| KB_HAT_125 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -30.4255 | -0.927371 | 16 | 4 | Pose |
| KB_HAT_125 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -27.7402 | -0.872416 | 16 | 3 | Pose |
| KB_HAT_125 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.9764 | -0.755315 | 15 | 6 | Pose |
| KB_HAT_125 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -42.7819 | -1.37236 | 19 | 9 | Pose |