2 compounds in matrix
5 best compound-target hits listed
4 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 | T12 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_122 | 0.868 | 0.806 | 4 | 0.74 | 0.81 | 0.80 | 0.87 |
| OHD_Leishmania_486 | 0.834 | 0.834 | 1 | 0.83 |
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_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_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_TC1_122 | T03 native IFP available |
T03 selection_import_t03 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -29.6896 | -1.55021 | 9 | 6 | Pose |