1 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 | T09 | T12 | T15 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_289 | 0.907 | 0.854 | 5 | 0.76 | 0.91 | 0.84 | 0.89 | 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_289 | T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -20.4746 | -0.667573 | 21 | 16 | Pose |
| OHD_Leishmania_289 | T17 native IFP available |
T17 selection_import_t17 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -20.0147 | -0.511687 | 20 | 11 | Pose |
| OHD_Leishmania_289 | T21 native IFP available |
T21 selection_import_t21 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -21.2818 | -0.552019 | 20 | 14 | Pose |
| OHD_Leishmania_289 | T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -28.8529 | -0.573234 | 17 | 12 | Pose |
| OHD_Leishmania_289 | T09 native IFP available |
T09 selection_import_t09 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -19.1388 | -0.57923 | 15 | 8 | Pose |