5 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 | T03 | T11 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_403 | 0.904 | 0.904 | 1 | 0.90 | ||||
| OHD_Leishmania_403 | 0.899 | 0.899 | 1 | 0.90 | ||||
| OHD_Leishmania_403 | 0.898 | 0.898 | 1 | 0.90 | ||||
| OHD_Leishmania_403 | 0.859 | 0.859 | 1 | 0.86 | ||||
| OHD_Leishmania_403 | 0.754 | 0.754 | 1 | 0.75 |
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_403 | T22 native IFP available |
T22 selection_import_t22 |
0.904 | 1.000 | 0.724 | native_similarity | final_rank_score | -26.0856 | -0.883891 | 22 | 8 | Pose |
| OHD_Leishmania_403 | T03 native IFP available |
T03 selection_import_t03 |
0.899 | 1.000 | 0.711 | native_similarity | final_rank_score | -29.6049 | -0.850289 | 18 | 6 | Pose |
| OHD_Leishmania_403 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -20.8118 | -0.593163 | 11 | 6 | Pose |
| OHD_Leishmania_403 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -28.0008 | -0.742421 | 12 | 7 | Pose |
| OHD_Leishmania_403 | T17 native IFP available |
T17 selection_import_t17 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -22.2703 | -0.661196 | 18 | 6 | Pose |