2 compounds in matrix
11 best compound-target hits listed
11 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49891479 | T12 native IFP available |
T12 selection_import_t12 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -26.8947 | -1.14179 | 17 | 7 | Pose |
| Z49891479 | T21 native IFP available |
T21 selection_import_t21 |
0.867 | 1.000 | 0.619 | native_similarity | final_rank_score | -22.8206 | -1.01619 | 15 | 8 | Pose |
| Z49891479 | T10 native IFP available |
T10 selection_import_t10 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -22.0827 | -1.06385 | 14 | 10 | Pose |
| Z49891479 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -29.6559 | -1.19736 | 14 | 6 | Pose |
| Z49891479 | T14 native IFP available |
T14 selection_import_t14 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -19.4208 | -0.948948 | 12 | 7 | Pose |
| Z49891479 | T02 native IFP available |
T02 selection_import_t02 |
0.788 | 1.000 | 0.393 | native_similarity | final_rank_score | -28.4398 | -1.07605 | 15 | 4 | Pose |
| Z49891479 | T08 native IFP available |
T08 selection_import_t08 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -26.4874 | -1.32189 | 16 | 6 | Pose |
| Z49891479 | T06 native IFP available |
T06 selection_import_t06 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -17.9721 | -0.972095 | 14 | 1 | Pose |
| Z49891479 | T16 native IFP available |
T16 selection_import_t16 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -19.4317 | -0.963412 | 10 | 4 | Pose |
| Z49891479 | T19 native IFP available |
T19 selection_import_t19 |
0.714 | 1.000 | 0.183 | native_similarity | final_rank_score | -31.1352 | -1.3172 | 15 | 5 | Pose |
| Z49891479 | T17 native IFP available |
T17 selection_import_t17 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -20.7043 | -0.99865 | 12 | 3 | Pose |