2 compounds in matrix
5 best compound-target hits listed
5 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 | T02 | T08 | T09 | T11 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_441 | 0.929 | 0.899 | 2 | 0.93 | 0.87 | |||
| OHD_Leishmania_441 | 0.883 | 0.837 | 3 | 0.84 | 0.88 | 0.78 |
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_441 | T01 native IFP available |
T01 selection_import_t01 |
0.929 | 1.000 | 0.797 | native_similarity | final_rank_score | -25.1039 | -0.836534 | 20 | 5 | Pose |
| OHD_Leishmania_441 | T09 native IFP available |
T09 selection_import_t09 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -26.9252 | -0.889071 | 20 | 2 | Pose |
| OHD_Leishmania_441 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -24.39 | -0.846909 | 17 | 2 | Pose |
| OHD_Leishmania_441 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -30.9841 | -1.01465 | 20 | 5 | Pose |
| OHD_Leishmania_441 | T11 native IFP available |
T11 selection_import_t11 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -23.3139 | -0.794752 | 18 | 1 | Pose |