1 compounds in matrix
10 best compound-target hits listed
10 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.
| Compound | Best | Mean | Targets | T05 | T08 | T11 | T13 | T14 | T15 | T16 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56849557 | 0.945 | 0.856 | 10 | 0.87 | 0.85 | 0.87 | 0.92 | 0.80 | 0.84 | 0.81 | 0.76 | 0.94 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56849557 | T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -28.084 | -0.792431 | 18 | 9 | Pose |
| Z56849557 | T13 native IFP available |
T13 selection_import_t13 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -21.5195 | -0.750799 | 20 | 9 | Pose |
| Z56849557 | T22 native IFP available |
T22 selection_import_t22 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -27.5835 | -0.985362 | 21 | 12 | Pose |
| Z56849557 | T11 native IFP available |
T11 selection_import_t11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -18.9257 | -0.655948 | 13 | 3 | Pose |
| Z56849557 | T05 native IFP available |
T05 selection_import_t05 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -29.5979 | -0.748088 | 14 | 8 | Pose |
| Z56849557 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -30.6602 | -0.839942 | 15 | 9 | Pose |
| Z56849557 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -12.3829 | -0.623331 | 18 | 3 | Pose |
| Z56849557 | T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -20.1678 | -0.631802 | 18 | 2 | Pose |
| Z56849557 | T14 native IFP available |
T14 selection_import_t14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -15.4834 | -0.610123 | 14 | 6 | Pose |
| Z56849557 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.318 | native_similarity | final_rank_score | -17.8959 | -0.604459 | 19 | 3 | Pose |