3 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 | T06 | T10 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_143 | 0.896 | 0.882 | 2 | 0.90 | 0.87 | |||
| OHD_Leishmania_143 | 0.783 | 0.760 | 2 | 0.78 | 0.74 | |||
| OHD_Leishmania_143 | 0.750 | 0.750 | 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_143 | T10 native IFP available |
T10 selection_import_t10 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -24.1552 | -1.10839 | 15 | 12 | Pose |
| OHD_Leishmania_143 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -18.2403 | -0.869231 | 12 | 6 | Pose |
| OHD_Leishmania_143 | T06 native IFP available |
T06 selection_import_t06 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -21.7803 | -1.04276 | 14 | 1 | Pose |
| OHD_Leishmania_143 | T03 native IFP available |
T03 selection_import_t03 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -26.7595 | -1.22471 | 10 | 6 | Pose |
| OHD_Leishmania_143 | T14 native IFP available |
T14 selection_import_t14 |
0.736 | 1.000 | 0.247 | native_similarity | final_rank_score | -21.5585 | -1.06567 | 13 | 7 | Pose |