3 compounds in matrix
3 best compound-target hits listed
3 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 | T07 | T09 | T11 |
|---|---|---|---|---|---|---|
| OHD_Leishmania_220 | 0.837 | 0.837 | 1 | 0.84 | ||
| OHD_Leishmania_220 | 0.824 | 0.824 | 1 | 0.82 | ||
| OHD_Leishmania_220 | 0.801 | 0.801 | 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_220 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -21.6078 | -0.711464 | 20 | 2 | Pose |
| OHD_Leishmania_220 | T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -23.1144 | -0.724235 | 19 | 2 | Pose |
| OHD_Leishmania_220 | T07 native IFP available |
T07 selection_import_t07 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -27.1179 | -0.870158 | 17 | 1 | Pose |