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 | T09 | T11 | T14 | T16 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_43 | 0.878 | 0.802 | 4 | 0.88 | 0.75 | 0.76 | 0.82 | |||
| OHD_Babesia_43 | 0.872 | 0.789 | 3 | 0.87 | 0.79 | 0.70 |
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_43 | T03 native IFP available |
T03 selection_import_t03 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -27.2168 | -0.853869 | 18 | 3 | Pose |
| OHD_Babesia_43 | T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -23.3638 | -0.788039 | 19 | 1 | Pose |
| OHD_Babesia_43 | T17 native IFP available |
T17 selection_import_t17 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -22.2767 | -0.746061 | 20 | 1 | Pose |
| OHD_Babesia_43 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -19.7178 | -0.716656 | 11 | 6 | Pose |
| OHD_Babesia_43 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -20.8629 | -0.741486 | 14 | 3 | Pose |
| OHD_Babesia_43 | T11 native IFP available |
T11 selection_import_t11 |
0.746 | 1.000 | 0.274 | native_similarity | final_rank_score | -21.2064 | -0.752158 | 20 | 0 | Pose |
| OHD_Babesia_43 | T19 native IFP available |
T19 selection_import_t19 |
0.701 | 1.000 | 0.146 | native_similarity | final_rank_score | -33.1643 | -1.1479 | 21 | 3 | Pose |