1 compounds in matrix
5 best compound-target hits listed
5 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 | T02 | T03 | T10 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|
| Z275022622 | 0.856 | 0.808 | 5 | 0.80 | 0.82 | 0.86 | 0.81 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275022622 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -22.4977 | -0.646973 | 13 | 12 | Pose |
| Z275022622 | T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -27.8503 | -0.756544 | 17 | 3 | Pose |
| Z275022622 | T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.8587 | -0.685334 | 18 | 4 | Pose |
| Z275022622 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.4287 | -0.688299 | 18 | 0 | Pose |
| Z275022622 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -17.8162 | -0.544599 | 11 | 5 | Pose |