4 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 | T11 | T16 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_402 | 0.912 | 0.912 | 1 | 0.91 | ||||
| OHD_Leishmania_402 | 0.874 | 0.874 | 1 | 0.87 | ||||
| OHD_Leishmania_402 | 0.821 | 0.795 | 2 | 0.82 | 0.77 | |||
| OHD_Leishmania_402 | 0.763 | 0.763 | 1 | 0.76 |
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_402 | T17 native IFP available |
T17 selection_import_t17 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -28.519 | -0.754999 | 18 | 9 | Pose |
| OHD_Leishmania_402 | T22 native IFP available |
T22 selection_import_t22 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -24.9992 | -0.892854 | 21 | 7 | Pose |
| OHD_Leishmania_402 | T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.487 | native_similarity | final_rank_score | -27.3876 | -0.743691 | 13 | 8 | Pose |
| OHD_Leishmania_402 | T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -23.1426 | -0.602062 | 10 | 5 | Pose |
| OHD_Leishmania_402 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -25.6866 | -0.689346 | 14 | 5 | Pose |