2 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T08 | T09 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_19 | 0.839 | 0.793 | 9 | 0.83 | 0.79 | 0.84 | 0.77 | 0.79 | 0.77 | 0.80 | 0.71 | 0.84 | |||
| OHD_Babesia_19 | 0.804 | 0.776 | 3 | 0.74 | 0.79 | 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_19 | T21 native IFP available |
T21 selection_import_t21 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -17.5583 | -0.719158 | 14 | 9 | Pose |
| OHD_Babesia_19 | T08 native IFP available |
T08 selection_import_t08 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -32.885 | -0.937992 | 17 | 6 | Pose |
| OHD_Babesia_19 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -30.2249 | -0.844561 | 19 | 6 | Pose |
| OHD_Babesia_19 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.1521 | -0.580774 | 16 | 8 | Pose |
| OHD_Babesia_19 | T17 native IFP available |
T17 selection_import_t17 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -22.6213 | -0.776532 | 20 | 7 | Pose |
| OHD_Babesia_19 | T03 native IFP available |
T03 selection_import_t03 |
0.790 | 1.000 | 0.401 | native_similarity | final_rank_score | -30.1587 | -0.748282 | 16 | 4 | Pose |
| OHD_Babesia_19 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -26.0831 | -0.885409 | 16 | 10 | Pose |
| OHD_Babesia_19 | T14 native IFP available |
T14 selection_import_t14 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -20.7958 | -0.677685 | 10 | 11 | Pose |
| OHD_Babesia_19 | T13 native IFP available |
T13 selection_import_t13 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -27.29 | -0.815571 | 18 | 9 | Pose |
| OHD_Babesia_19 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -22.6477 | -0.711855 | 12 | 7 | Pose |
| OHD_Babesia_19 | T09 native IFP available |
T09 selection_import_t09 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -24.4142 | -0.75832 | 13 | 7 | Pose |
| OHD_Babesia_19 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -28.0561 | -0.890878 | 20 | 10 | Pose |