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 | T02 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_Babesia_34 | 0.929 | 0.859 | 4 | 0.84 | 0.85 | 0.81 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_34 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -14.5393 | -0.550079 | 11 | 3 | Pose |
| OHD_Babesia_34 | T15 native IFP available |
T15 selection_import_t15 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -18.5516 | -0.697691 | 19 | 3 | Pose |
| OHD_Babesia_34 | T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -25.2184 | -0.689588 | 21 | 2 | Pose |
| OHD_Babesia_34 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -20.9374 | -0.660608 | 10 | 5 | Pose |