2 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 | T01 | T14 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_20 | 0.824 | 0.816 | 2 | 0.81 | 0.82 | |||
| OHD_Babesia_20 | 0.809 | 0.791 | 3 | 0.81 | 0.76 | 0.80 |
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_20 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -22.0793 | -0.510582 | 11 | 9 | Pose |
| OHD_Babesia_20 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -23.6514 | -0.682598 | 17 | 8 | Pose |
| OHD_Babesia_20 | T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -20.4183 | -0.591294 | 18 | 8 | Pose |
| OHD_Babesia_20 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -19.6797 | -0.56057 | 16 | 7 | Pose |
| OHD_Babesia_20 | T14 native IFP available |
T14 selection_import_t14 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -19.9102 | -0.642243 | 17 | 8 | Pose |