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 | T04 | T08 | T12 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_372 | 0.939 | 0.863 | 2 | 0.79 | 0.94 | |||
| OHD_Leishmania_372 | 0.839 | 0.791 | 3 | 0.76 | 0.78 | 0.84 |
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_372 | T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.826 | native_similarity | final_rank_score | -27.5791 | -1.04479 | 18 | 10 | Pose |
| OHD_Leishmania_372 | T04 native IFP available |
T04 selection_import_t04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -20.3141 | -0.927348 | 13 | 3 | Pose |
| OHD_Leishmania_372 | T08 native IFP available |
T08 selection_import_t08 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -31.0828 | -1.27858 | 14 | 7 | Pose |
| OHD_Leishmania_372 | T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -24.8738 | -0.970818 | 14 | 4 | Pose |
| OHD_Leishmania_372 | T01 native IFP available |
T01 selection_import_t01 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -24.9873 | -0.988293 | 14 | 6 | Pose |