4 compounds in matrix
16 best compound-target hits listed
16 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC419 | T21 native IFP available |
T21 selection_import_t21 |
0.943 | 1.000 | 0.838 | native_similarity | final_rank_score | -22.6906 | -0.632613 | 17 | 12 | Pose |
| TC419 | T17 native IFP available |
T17 selection_import_t17 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -25.6406 | -0.61661 | 24 | 6 | Pose |
| TC419 | T10 native IFP available |
T10 selection_import_t10 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -32.8776 | -0.774095 | 17 | 10 | Pose |
| TC419 | T12 native IFP available |
T12 selection_import_t12 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -21.3821 | -0.680519 | 19 | 7 | Pose |
| TC419 | T04 native IFP available |
T04 selection_import_t04 |
0.886 | 1.000 | 0.676 | native_similarity | final_rank_score | -18.8585 | -0.592392 | 17 | 5 | Pose |
| TC419 | T01 native IFP available |
T01 selection_import_t01 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -21.0444 | -0.679556 | 22 | 4 | Pose |
| TC419 | T11 native IFP available |
T11 selection_import_t11 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -16.6056 | -0.599951 | 26 | 6 | Pose |
| TC419 | T22 native IFP available |
T22 selection_import_t22 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -31.7132 | -0.858939 | 27 | 14 | Pose |
| TC419 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -15.4755 | -0.643864 | 20 | 6 | Pose |
| TC419 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -20.233 | -0.506709 | 14 | 8 | Pose |
| TC419 | T15 native IFP available |
T15 selection_import_t15 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -22.2717 | -0.615241 | 20 | 6 | Pose |
| TC419 | T16 native IFP available |
T16 selection_import_t16 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.9549 | -0.56122 | 19 | 5 | Pose |
| TC419 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.4781 | -0.562886 | 15 | 4 | Pose |
| TC419 | T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -20.835 | -0.61835 | 15 | 8 | Pose |
| TC419 | T03 native IFP available |
T03 selection_import_t03 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -24.5471 | -0.667315 | 21 | 3 | Pose |
| TC419 | T09 native IFP available |
T09 selection_import_t09 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -23.0484 | -0.639174 | 12 | 5 | Pose |