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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_48 | T01 native IFP available |
T01 selection_import_t01 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -23.9739 | -0.956667 | 19 | 9 | Pose |
| KB_HAT_48 | T09 native IFP available |
T09 selection_import_t09 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -21.6892 | -0.96092 | 18 | 8 | Pose |
| KB_HAT_48 | T02 native IFP available |
T02 selection_import_t02 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -23.7054 | -1.02465 | 18 | 6 | Pose |
| KB_HAT_48 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.564 | native_similarity | final_rank_score | -15.4524 | -0.71141 | 10 | 7 | Pose |
| KB_HAT_48 | T13 native IFP available |
T13 selection_import_t13 |
0.835 | 1.000 | 0.527 | native_similarity | final_rank_score | -21.37 | -1.0614 | 16 | 8 | Pose |
| KB_HAT_48 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -19.0266 | -0.880775 | 17 | 1 | Pose |
| KB_HAT_48 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -15.3685 | -0.897078 | 16 | 5 | Pose |
| KB_HAT_48 | T19 native IFP available |
T19 selection_import_t19 |
0.752 | 1.000 | 0.293 | native_similarity | final_rank_score | -25.5241 | -1.21859 | 23 | 5 | Pose |
| KB_HAT_48 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -23.2545 | -1.07125 | 12 | 5 | Pose |