1 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 | T04 | T05 | T12 | T21 |
|---|---|---|---|---|---|---|---|
| OHD_Leishmania_374 | 0.882 | 0.846 | 4 | 0.79 | 0.85 | 0.86 | 0.88 |
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_374 | T21 native IFP available |
T21 selection_import_t21 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -25.8471 | -1.44424 | 17 | 14 | Pose |
| OHD_Leishmania_374 | T12 native IFP available |
T12 selection_import_t12 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -27.3252 | -1.54229 | 17 | 13 | Pose |
| OHD_Leishmania_374 | T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -35.805 | -1.72801 | 13 | 9 | Pose |
| OHD_Leishmania_374 | T04 native IFP available |
T04 selection_import_t04 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -22.1641 | -1.51897 | 10 | 10 | Pose |