1 compounds in matrix
6 best compound-target hits listed
6 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 | T12 | T17 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z44857448 | 0.895 | 0.816 | 6 | 0.84 | 0.89 | 0.83 | 0.74 | 0.80 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44857448 | T12 native IFP available |
T12 selection_import_t12 |
0.895 | 1.000 | 0.700 | native_similarity | final_rank_score | -25.8634 | -0.86364 | 14 | 9 | Pose |
| Z44857448 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -27.8211 | -0.962492 | 14 | 7 | Pose |
| Z44857448 | T17 native IFP available |
T17 selection_import_t17 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -16.4473 | -0.724649 | 22 | 7 | Pose |
| Z44857448 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -13.9801 | -0.652702 | 10 | 7 | Pose |
| Z44857448 | T22 native IFP available |
T22 selection_import_t22 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -29.9989 | -1.13084 | 21 | 10 | Pose |
| Z44857448 | T19 native IFP available |
T19 selection_import_t19 |
0.739 | 1.000 | 0.255 | native_similarity | final_rank_score | -27.2479 | -1.04238 | 19 | 9 | Pose |