2 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 | T02 | T03 | T14 |
|---|---|---|---|---|---|---|
| OHD_Babesia_52 | 0.844 | 0.844 | 1 | 0.84 | ||
| OHD_Babesia_52 | 0.777 | 0.767 | 2 | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_52 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -23.3882 | -0.666378 | 19 | 4 | Pose |
| OHD_Babesia_52 | T03 native IFP available |
T03 selection_import_t03 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -25.2027 | -0.775649 | 16 | 5 | Pose |
| OHD_Babesia_52 | T14 native IFP available |
T14 selection_import_t14 |
0.758 | 1.000 | 0.307 | native_similarity | final_rank_score | -21.9912 | -0.64691 | 11 | 6 | Pose |