2 compounds in matrix
7 best compound-target hits listed
6 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 | T04 | T05 | T06 | T07 | T12 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_486 | 0.873 | 0.816 | 4 | 0.74 | 0.83 | 0.87 | 0.82 | ||
| OHD_TC1_122 | 0.868 | 0.828 | 3 | 0.81 | 0.80 | 0.87 |
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_486 | T06 native IFP available |
T06 selection_import_t06 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -21.1172 | -1.25483 | 16 | 4 | Pose |
| OHD_TC1_122 | T12 native IFP available |
T12 selection_import_t12 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -27.2292 | -1.57572 | 14 | 10 | Pose |
| OHD_Leishmania_486 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -21.9968 | -1.34317 | 11 | 4 | Pose |
| OHD_Leishmania_486 | T07 native IFP available |
T07 selection_import_t07 |
0.818 | 1.000 | 0.479 | native_similarity | final_rank_score | -30.8673 | -1.78305 | 13 | 7 | Pose |
| OHD_TC1_122 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -25.4015 | -1.41095 | 11 | 4 | Pose |
| OHD_TC1_122 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -29.861 | -1.61043 | 12 | 5 | Pose |
| OHD_Leishmania_486 | T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -26.144 | -1.53574 | 9 | 7 | Pose |