2 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T06 | T12 | T14 | T15 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_112 | 0.931 | 0.850 | 6 | 0.83 | 0.82 | 0.84 | 0.79 | 0.93 | 0.89 | ||||||
| KB_HAT_112 | 0.898 | 0.838 | 6 | 0.85 | 0.83 | 0.90 | 0.80 | 0.79 | 0.86 |
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_112 | T21 native IFP available |
T21 selection_import_t21 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -23.1 | -0.762765 | 17 | 9 | Pose |
| KB_HAT_112 | T12 native IFP available |
T12 selection_import_t12 |
0.898 | 1.000 | 0.707 | native_similarity | final_rank_score | -23.3712 | -0.81121 | 17 | 7 | Pose |
| KB_HAT_112 | T22 native IFP available |
T22 selection_import_t22 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -32.3861 | -1.01947 | 27 | 11 | Pose |
| KB_HAT_112 | T18 native IFP available |
T18 selection_import_t18 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -19.7275 | -0.657056 | 18 | 6 | Pose |
| KB_HAT_112 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -27.1849 | -0.86795 | 17 | 9 | Pose |
| KB_HAT_112 | T14 native IFP available |
T14 selection_import_t14 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -20.6052 | -0.784325 | 13 | 8 | Pose |
| KB_HAT_112 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -28.5222 | -0.864138 | 20 | 5 | Pose |
| KB_HAT_112 | T06 native IFP available |
T06 selection_import_t06 |
0.828 | 1.000 | 0.510 | native_similarity | final_rank_score | -8.30019 | -0.702676 | 20 | 2 | Pose |
| KB_HAT_112 | T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -20.4321 | -0.802718 | 18 | 3 | Pose |
| KB_HAT_112 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -19.596 | -0.737727 | 17 | 12 | Pose |
| KB_HAT_112 | T17 native IFP available |
T17 selection_import_t17 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -21.541 | -0.657785 | 23 | 4 | Pose |
| KB_HAT_112 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -17.2193 | -0.689012 | 12 | 9 | Pose |