1 compounds in matrix
6 best compound-target hits listed
6 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 | T06 | T11 | T14 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_216 | 0.893 | 0.820 | 6 | 0.83 | 0.83 | 0.89 | 0.74 | 0.82 | 0.82 |
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_216 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -40.0676 | -0.804264 | 21 | 6 | Pose |
| OHD_Leishmania_216 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -30.8527 | -0.847987 | 20 | 4 | Pose |
| OHD_Leishmania_216 | T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -20.2724 | -0.674053 | 22 | 3 | Pose |
| OHD_Leishmania_216 | T15 native IFP available |
T15 selection_import_t15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -36.1449 | -0.690631 | 18 | 5 | Pose |
| OHD_Leishmania_216 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -10.1847 | -0.699249 | 16 | 5 | Pose |
| OHD_Leishmania_216 | T14 native IFP available |
T14 selection_import_t14 |
0.742 | 1.000 | 0.264 | native_similarity | final_rank_score | -29.1109 | -0.643719 | 19 | 7 | Pose |