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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49890540 | T10 native IFP available |
T10 selection_import_t10 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -18.9968 | -1.0344 | 16 | 6 | Pose |
| Z49890540 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -34.9829 | -1.19183 | 15 | 10 | Pose |
| Z49890540 | T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -25.5113 | -1.02909 | 16 | 4 | Pose |
| Z49890540 | T07 native IFP available |
T07 selection_import_t07 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -29.7382 | -1.27135 | 12 | 5 | Pose |
| Z49890540 | T01 native IFP available |
T01 selection_import_t01 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -28.2176 | -1.13378 | 15 | 3 | Pose |
| Z49890540 | T05 native IFP available |
T05 selection_import_t05 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -30.5873 | -1.20291 | 11 | 7 | Pose |
| Z49890540 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.6899 | -0.830152 | 13 | 4 | Pose |
| Z49890540 | T14 native IFP available |
T14 selection_import_t14 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -22.4323 | -0.887757 | 13 | 8 | Pose |
| Z49890540 | T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -27.4314 | -1.13978 | 9 | 7 | Pose |
| Z49890540 | T09 native IFP available |
T09 selection_import_t09 |
0.712 | 1.000 | 0.178 | native_similarity | final_rank_score | -24.4722 | -1.05666 | 11 | 5 | Pose |
| Z49890540 | T19 native IFP available |
T19 selection_import_t19 |
0.712 | 1.000 | 0.178 | native_similarity | final_rank_score | -33.0521 | -1.25853 | 17 | 6 | Pose |