4 compounds in matrix
4 best compound-target hits listed
4 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 | T11 | T14 | T16 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_Leishmania_61 | 0.847 | 0.847 | 1 | 0.85 | |||
| OHD_Leishmania_61 | 0.841 | 0.841 | 1 | 0.84 | |||
| OHD_Leishmania_61 | 0.811 | 0.811 | 1 | 0.81 | |||
| OHD_Leishmania_61 | 0.805 | 0.805 | 1 | 0.80 |
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_61 | T14 native IFP available |
T14 selection_import_t14 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -21.3448 | -0.404814 | 17 | 5 | Pose |
| OHD_Leishmania_61 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -21.4829 | -0.435684 | 13 | 4 | Pose |
| OHD_Leishmania_61 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -26.7531 | -0.476079 | 17 | 4 | Pose |
| OHD_Leishmania_61 | T11 native IFP available |
T11 selection_import_t11 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -22.1165 | -0.450921 | 13 | 8 | Pose |