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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC408 | T22 native IFP available |
T22 selection_import_t22 |
0.905 | 1.000 | 0.730 | native_similarity | final_rank_score | -34.7324 | -1.20655 | 25 | 8 | Pose |
| TC408 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -24.0082 | -0.836675 | 11 | 8 | Pose |
| TC408 | T21 native IFP available |
T21 selection_import_t21 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -29.0088 | -1.00589 | 16 | 9 | Pose |
| TC408 | T05 native IFP available |
T05 selection_import_t05 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -35.1192 | -1.1746 | 15 | 8 | Pose |
| TC408 | T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -32.0384 | -1.0895 | 13 | 4 | Pose |
| TC408 | T11 native IFP available |
T11 selection_import_t11 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -28.3408 | -0.98222 | 16 | 7 | Pose |
| TC408 | T06 native IFP available |
T06 selection_import_t06 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -26.0279 | -0.89324 | 18 | 2 | Pose |
| TC408 | T09 native IFP available |
T09 selection_import_t09 |
0.810 | 1.000 | 0.456 | native_similarity | final_rank_score | -31.6861 | -1.05836 | 17 | 7 | Pose |
| TC408 | T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -30.721 | -1.04799 | 17 | 4 | Pose |
| TC408 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.1243 | -0.806834 | 14 | 2 | Pose |
| TC408 | T14 native IFP available |
T14 selection_import_t14 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -28.731 | -0.969468 | 14 | 4 | Pose |
| TC408 | T03 native IFP available |
T03 selection_import_t03 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -27.113 | -0.994771 | 13 | 6 | Pose |
| TC408 | T16 native IFP available |
T16 selection_import_t16 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -24.7753 | -0.843873 | 15 | 8 | Pose |