1 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 | T02 | T08 | T11 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_257 | 0.855 | 0.823 | 5 | 0.85 | 0.82 | 0.85 | 0.81 | 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_257 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -22.9995 | -0.887143 | 19 | 2 | Pose |
| OHD_Leishmania_257 | T11 native IFP available |
T11 selection_import_t11 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -23.5613 | -0.816191 | 10 | 3 | Pose |
| OHD_Leishmania_257 | T08 native IFP available |
T08 selection_import_t08 |
0.816 | 1.000 | 0.473 | native_similarity | final_rank_score | -29.6235 | -1.09881 | 19 | 3 | Pose |
| OHD_Leishmania_257 | T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -21.7338 | -0.77618 | 18 | 3 | Pose |
| OHD_Leishmania_257 | T22 native IFP available |
T22 selection_import_t22 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -34.4385 | -1.13882 | 19 | 10 | Pose |