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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49894309 | T13 native IFP available |
T13 selection_import_t13 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -23.4018 | -1.18378 | 19 | 14 | Pose |
| Z49894309 | T10 native IFP available |
T10 selection_import_t10 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -21.6428 | -1.03947 | 15 | 8 | Pose |
| Z49894309 | T12 native IFP available |
T12 selection_import_t12 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -23.8641 | -1.07985 | 17 | 7 | Pose |
| Z49894309 | T21 native IFP available |
T21 selection_import_t21 |
0.867 | 1.000 | 0.619 | native_similarity | final_rank_score | -21.9618 | -1.01307 | 15 | 11 | Pose |
| Z49894309 | T05 native IFP available |
T05 selection_import_t05 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -30.045 | -1.11702 | 14 | 6 | Pose |
| Z49894309 | T14 native IFP available |
T14 selection_import_t14 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -24.9592 | -1.10317 | 13 | 7 | Pose |
| Z49894309 | T07 native IFP available |
T07 selection_import_t07 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -26.104 | -1.21413 | 17 | 2 | Pose |
| Z49894309 | T06 native IFP available |
T06 selection_import_t06 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -19.2616 | -0.939435 | 15 | 2 | Pose |
| Z49894309 | T16 native IFP available |
T16 selection_import_t16 |
0.752 | 1.000 | 0.291 | native_similarity | final_rank_score | -23.3028 | -0.942757 | 11 | 7 | Pose |
| Z49894309 | T19 native IFP available |
T19 selection_import_t19 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -30.539 | -1.28763 | 16 | 5 | Pose |
| Z49894309 | T17 native IFP available |
T17 selection_import_t17 |
0.710 | 1.000 | 0.173 | native_similarity | final_rank_score | -24.1377 | -0.969677 | 14 | 7 | Pose |