1 compounds in matrix
3 best compound-target hits listed
3 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 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|
| Z56778002 | 0.883 | 0.827 | 3 | 0.73 | 0.87 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56778002 | T20 native IFP available |
T20 selection_import_t20 |
0.883 | 1.000 | 0.666 | native_similarity | final_rank_score | -19.8922 | -0.525751 | 15 | 4 | Pose |
| Z56778002 | T17 native IFP available |
T17 selection_import_t17 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -18.9238 | -0.63601 | 20 | 8 | Pose |
| Z56778002 | T16 native IFP available |
T16 selection_import_t16 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -18.0133 | -0.625381 | 15 | 5 | Pose |