8 compounds in matrix
18 best compound-target hits listed
14 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 | T07 | T11 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_56 | 0.925 | 0.925 | 1 | 0.92 | |||||||||||||
| KB_HAT_54 | 0.894 | 0.841 | 2 | 0.79 | 0.89 | ||||||||||||
| KB_HAT_54 | 0.869 | 0.822 | 4 | 0.84 | 0.87 | 0.79 | 0.79 | ||||||||||
| KB_HAT_52 | 0.846 | 0.791 | 2 | 0.85 | 0.74 | ||||||||||||
| KB_HAT_53 | 0.821 | 0.776 | 2 | 0.82 | 0.73 | ||||||||||||
| KB_HAT_50 | 0.814 | 0.766 | 4 | 0.81 | 0.75 | 0.73 | 0.78 | ||||||||||
| KB_HAT_51 | 0.809 | 0.803 | 2 | 0.80 | 0.81 | ||||||||||||
| KB_HAT_5 | 0.778 | 0.778 | 1 | 0.78 |
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_56 | T21 native IFP available |
T21 selection_import_t21 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -21.339 | -0.749308 | 18 | 10 | Pose |
| KB_HAT_54 | T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -13.4303 | -0.600615 | 12 | 5 | Pose |
| KB_HAT_54 | T03 native IFP available |
T03 selection_import_t03 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -22.2493 | -0.801755 | 20 | 7 | Pose |
| KB_HAT_52 | T11 native IFP available |
T11 selection_import_t11 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -21.2095 | -0.945983 | 15 | 6 | Pose |
| KB_HAT_54 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.544 | native_similarity | final_rank_score | -23.7658 | -0.857733 | 18 | 6 | Pose |
| KB_HAT_53 | T14 native IFP available |
T14 selection_import_t14 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -22.7277 | -0.704124 | 13 | 7 | Pose |
| KB_HAT_50 | T06 native IFP available |
T06 selection_import_t06 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -16.4159 | -0.80307 | 17 | 5 | Pose |
| KB_HAT_51 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -23.7078 | -0.967644 | 15 | 4 | Pose |
| KB_HAT_51 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -26.9154 | -1.11418 | 14 | 5 | Pose |
| KB_HAT_54 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.9417 | -0.719668 | 15 | 4 | Pose |
| KB_HAT_54 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -12.0369 | -0.635092 | 15 | 7 | Pose |
| KB_HAT_54 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -15.6066 | -0.709938 | 18 | 6 | Pose |
| KB_HAT_5 | T07 native IFP available |
T07 selection_import_t07 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -24.3547 | -1.02837 | 15 | 1 | Pose |
| KB_HAT_50 | T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -17.0638 | -0.806304 | 16 | 7 | Pose |
| KB_HAT_50 | T14 native IFP available |
T14 selection_import_t14 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -18.8298 | -0.779733 | 15 | 5 | Pose |
| KB_HAT_52 | T14 native IFP available |
T14 selection_import_t14 |
0.736 | 1.000 | 0.247 | native_similarity | final_rank_score | -20.8772 | -0.884736 | 13 | 8 | Pose |
| KB_HAT_53 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -26.4227 | -1.00226 | 23 | 5 | Pose |
| KB_HAT_50 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -17.9347 | -0.794472 | 14 | 4 | Pose |