1 compounds in matrix
4 best compound-target hits listed
4 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 | T01 | T02 | T05 | T13 |
|---|---|---|---|---|---|---|---|
| OHD_MAC_76 | 0.868 | 0.851 | 4 | 0.84 | 0.84 | 0.85 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_76 | T13 native IFP available |
T13 selection_import_t13 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -23.1854 | -0.932731 | 24 | 12 | Pose |
| OHD_MAC_76 | T05 native IFP available |
T05 selection_import_t05 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -26.6723 | -0.892779 | 15 | 9 | Pose |
| OHD_MAC_76 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -20.1933 | -0.847882 | 19 | 5 | Pose |
| OHD_MAC_76 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -21.9743 | -0.805559 | 19 | 2 | Pose |