2 compounds in matrix
10 best compound-target hits listed
10 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC426 | T08 native IFP available |
T08 selection_import_t08 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -32.1304 | -1.27485 | 20 | 9 | Pose |
| TC426 | T20 native IFP available |
T20 selection_import_t20 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -19.0409 | -0.758283 | 8 | 8 | Pose |
| TC426 | T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -24.0703 | -1.08565 | 17 | 8 | Pose |
| TC426 | T05 native IFP available |
T05 selection_import_t05 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -29.5525 | -1.16928 | 14 | 10 | Pose |
| TC426 | T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -21.4154 | -1.09563 | 18 | 12 | Pose |
| TC426 | T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -23.256 | -0.995743 | 10 | 4 | Pose |
| TC426 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -25.0018 | -1.02791 | 20 | 4 | Pose |
| TC426 | T06 native IFP available |
T06 selection_import_t06 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -21.6106 | -1.03183 | 17 | 3 | Pose |
| TC426 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -19.7364 | -0.793938 | 12 | 6 | Pose |
| TC426 | T14 native IFP available |
T14 selection_import_t14 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -26.037 | -1.04939 | 14 | 7 | Pose |