2 compounds in matrix
8 best compound-target hits listed
8 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 | T11 | T14 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_21 | 0.914 | 0.866 | 3 | 0.88 | 0.80 | 0.91 | |||||
| OHD_Babesia_21 | 0.836 | 0.796 | 5 | 0.81 | 0.84 | 0.79 | 0.78 | 0.77 |
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_21 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -20.0678 | -0.619906 | 17 | 12 | Pose |
| OHD_Babesia_21 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -17.9976 | -0.611545 | 12 | 10 | Pose |
| OHD_Babesia_21 | T14 native IFP available |
T14 selection_import_t14 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -24.862 | -0.670681 | 11 | 9 | Pose |
| OHD_Babesia_21 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.6034 | -0.750709 | 17 | 12 | Pose |
| OHD_Babesia_21 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -27.6619 | -0.810885 | 19 | 12 | Pose |
| OHD_Babesia_21 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -26.6738 | -0.724751 | 16 | 7 | Pose |
| OHD_Babesia_21 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -23.1555 | -0.612181 | 15 | 6 | Pose |
| OHD_Babesia_21 | T18 native IFP available |
T18 selection_import_t18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -22.3397 | -0.585366 | 9 | 7 | Pose |