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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC410 | T22 native IFP available |
T22 selection_import_t22 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -28.6769 | -1.24057 | 24 | 16 | Pose |
| TC410 | T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -20.8381 | -0.910422 | 15 | 16 | Pose |
| TC410 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -19.3475 | -0.804169 | 11 | 6 | Pose |
| TC410 | T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -28.0822 | -1.18622 | 16 | 8 | Pose |
| TC410 | T07 native IFP available |
T07 selection_import_t07 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -29.2649 | -1.20382 | 16 | 8 | Pose |
| TC410 | T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -24.6519 | -1.05416 | 18 | 12 | Pose |
| TC410 | T06 native IFP available |
T06 selection_import_t06 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -23.3495 | -0.982056 | 18 | 2 | Pose |
| TC410 | T09 native IFP available |
T09 selection_import_t09 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -23.6948 | -1.00213 | 19 | 7 | Pose |
| TC410 | T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -25.0879 | -1.02468 | 10 | 4 | Pose |
| TC410 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -22.608 | -0.984396 | 16 | 4 | Pose |
| TC410 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -24.1475 | -0.962997 | 12 | 7 | Pose |
| TC410 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -16.8064 | -0.825316 | 14 | 2 | Pose |
| TC410 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -22.0173 | -0.972273 | 14 | 8 | Pose |