2 compounds in matrix
7 best compound-target hits listed
7 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 | T03 | T08 | T13 | T14 | T16 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_59 | 0.913 | 0.857 | 2 | 0.80 | 0.91 | |||||
| OHD_Babesia_59 | 0.851 | 0.795 | 5 | 0.85 | 0.85 | 0.78 | 0.74 | 0.75 |
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_59 | T21 native IFP available |
T21 selection_import_t21 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -23.8989 | -0.978477 | 18 | 10 | Pose |
| OHD_Babesia_59 | T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -35.266 | -1.37861 | 19 | 8 | Pose |
| OHD_Babesia_59 | T13 native IFP available |
T13 selection_import_t13 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -27.6415 | -1.08707 | 20 | 10 | Pose |
| OHD_Babesia_59 | T03 native IFP available |
T03 selection_import_t03 |
0.800 | 1.000 | 0.430 | native_similarity | final_rank_score | -26.5594 | -1.09884 | 15 | 6 | Pose |
| OHD_Babesia_59 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -21.299 | -0.858929 | 15 | 6 | Pose |
| OHD_Babesia_59 | T17 native IFP available |
T17 selection_import_t17 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -19.1176 | -0.875418 | 18 | 8 | Pose |
| OHD_Babesia_59 | T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -22.4709 | -0.905597 | 15 | 6 | Pose |