2 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 | T02 | T09 | T11 | T13 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| Z237576524 | 0.890 | 0.802 | 5 | 0.76 | 0.77 | 0.77 | 0.89 | 0.83 | |
| Z237576524 | 0.761 | 0.761 | 1 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z237576524 | T13 native IFP available |
T13 selection_import_t13 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -23.8285 | -1.20792 | 13 | 8 | Pose |
| Z237576524 | T21 native IFP available |
T21 selection_import_t21 |
0.828 | 1.000 | 0.509 | native_similarity | final_rank_score | -24.1537 | -1.1623 | 12 | 6 | Pose |
| Z237576524 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -26.0672 | -1.18756 | 15 | 4 | Pose |
| Z237576524 | T11 native IFP available |
T11 selection_import_t11 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -23.543 | -1.08816 | 14 | 3 | Pose |
| Z237576524 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -21.5605 | -0.917816 | 12 | 3 | Pose |
| Z237576524 | T02 native IFP available |
T02 selection_import_t02 |
0.758 | 1.000 | 0.310 | native_similarity | final_rank_score | -22.4265 | -1.10123 | 13 | 3 | Pose |