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 | T07 | T11 | T17 |
|---|---|---|---|---|---|---|
| Z44591568 | 0.932 | 0.899 | 3 | 0.87 | 0.89 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44591568 | T17 native IFP available |
T17 selection_import_t17 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -15.1545 | -0.770571 | 18 | 4 | Pose |
| Z44591568 | T11 native IFP available |
T11 selection_import_t11 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -17.5672 | -0.827691 | 16 | 4 | Pose |
| Z44591568 | T07 native IFP available |
T07 selection_import_t07 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -27.1171 | -1.05662 | 14 | 4 | Pose |