8 compounds in matrix
9 best compound-target hits listed
9 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 | T05 | T06 | T07 | T08 | T09 | T12 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_93 | 0.906 | 0.906 | 1 | 0.91 | ||||||||
| OHD_Leishmania_93 | 0.878 | 0.787 | 2 | 0.88 | 0.70 | |||||||
| OHD_Leishmania_93 | 0.871 | 0.871 | 1 | 0.87 | ||||||||
| OHD_Leishmania_93 | 0.842 | 0.842 | 1 | 0.84 | ||||||||
| OHD_Leishmania_93 | 0.830 | 0.830 | 1 | 0.83 | ||||||||
| OHD_Leishmania_93 | 0.826 | 0.826 | 1 | 0.83 | ||||||||
| OHD_Leishmania_93 | 0.825 | 0.825 | 1 | 0.82 | ||||||||
| OHD_Leishmania_93 | 0.793 | 0.793 | 1 | 0.79 |
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_93 | T21 native IFP available |
T21 selection_import_t21 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -22.9018 | -1.14388 | 14 | 6 | Pose |
| OHD_Leishmania_93 | T06 native IFP available |
T06 selection_import_t06 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -21.0114 | -1.07315 | 18 | 4 | Pose |
| OHD_Leishmania_93 | T12 native IFP available |
T12 selection_import_t12 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -28.884 | -1.3599 | 15 | 10 | Pose |
| OHD_Leishmania_93 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -32.7305 | -1.55452 | 13 | 7 | Pose |
| OHD_Leishmania_93 | T07 native IFP available |
T07 selection_import_t07 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -32.2935 | -1.5352 | 12 | 6 | Pose |
| OHD_Leishmania_93 | T09 native IFP available |
T09 selection_import_t09 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -27.6324 | -1.29291 | 16 | 4 | Pose |
| OHD_Leishmania_93 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -29.4019 | -1.39439 | 13 | 7 | Pose |
| OHD_Leishmania_93 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -21.3493 | -1.0328 | 6 | 4 | Pose |
| OHD_Leishmania_93 | T19 native IFP available |
T19 selection_import_t19 |
0.697 | 1.000 | 0.133 | native_similarity | final_rank_score | -32.8706 | -1.56633 | 15 | 5 | Pose |