1 compounds in matrix
9 best compound-target hits listed
9 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 | T05 | T15 | T16 | T17 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_482 | 0.848 | 0.795 | 9 | 0.79 | 0.83 | 0.80 | 0.79 | 0.77 | 0.77 | 0.74 | 0.85 | 0.82 |
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_Leishmania_482 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -21.1495 | -0.631542 | 12 | 7 | Pose |
| OHD_Leishmania_482 | T05 native IFP available |
T05 selection_import_t05 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -31.2451 | -0.989543 | 16 | 5 | Pose |
| OHD_Leishmania_482 | T22 native IFP available |
T22 selection_import_t22 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -24.3059 | -0.987749 | 25 | 14 | Pose |
| OHD_Leishmania_482 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -21.7562 | -0.799136 | 17 | 6 | Pose |
| OHD_Leishmania_482 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -27.5481 | -0.836239 | 17 | 1 | Pose |
| OHD_Leishmania_482 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -23.6732 | -0.816895 | 19 | 4 | Pose |
| OHD_Leishmania_482 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -25.4569 | -0.802112 | 18 | 6 | Pose |
| OHD_Leishmania_482 | T18 native IFP available |
T18 selection_import_t18 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -26.4119 | -0.890921 | 10 | 9 | Pose |
| OHD_Leishmania_482 | T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -29.6858 | -1.03087 | 23 | 7 | Pose |