2 compounds in matrix
13 best compound-target hits listed
13 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_24 | T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -22.4337 | -0.86444 | 21 | 11 | Pose |
| KB_HAT_24 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -19.8429 | -0.795132 | 15 | 10 | Pose |
| KB_HAT_24 | T05 native IFP available |
T05 selection_import_t05 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -25.7585 | -0.835089 | 15 | 6 | Pose |
| KB_HAT_24 | T03 native IFP available |
T03 selection_import_t03 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -26.5783 | -0.795357 | 21 | 4 | Pose |
| KB_HAT_24 | T11 native IFP available |
T11 selection_import_t11 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -24.1711 | -0.711295 | 18 | 2 | Pose |
| KB_HAT_24 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -22.829 | -0.704553 | 18 | 5 | Pose |
| KB_HAT_24 | T22 native IFP available |
T22 selection_import_t22 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -30.87 | -0.959199 | 20 | 8 | Pose |
| KB_HAT_24 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -28.6717 | -0.815922 | 19 | 3 | Pose |
| KB_HAT_24 | T09 native IFP available |
T09 selection_import_t09 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -25.6746 | -0.773424 | 16 | 6 | Pose |
| KB_HAT_24 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.9617 | -0.60391 | 16 | 7 | Pose |
| KB_HAT_24 | T04 native IFP available |
T04 selection_import_t04 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -22.4125 | -0.716303 | 17 | 1 | Pose |
| KB_HAT_24 | T17 native IFP available |
T17 selection_import_t17 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -25.8017 | -0.695238 | 21 | 3 | Pose |
| KB_HAT_24 | T08 native IFP available |
T08 selection_import_t08 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -26.3156 | -0.944725 | 14 | 4 | Pose |