1 compounds in matrix
6 best compound-target hits listed
6 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 | T07 | T08 | T16 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_152 | 0.848 | 0.784 | 6 | 0.85 | 0.82 | 0.81 | 0.75 | 0.73 | 0.76 |
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_TC1_152 | T05 native IFP available |
T05 selection_import_t05 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -30.2262 | -1.05323 | 12 | 10 | Pose |
| OHD_TC1_152 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -31.7174 | -1.17057 | 20 | 5 | Pose |
| OHD_TC1_152 | T08 native IFP available |
T08 selection_import_t08 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -31.1746 | -1.18849 | 17 | 6 | Pose |
| OHD_TC1_152 | T19 native IFP available |
T19 selection_import_t19 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -30.1454 | -1.24882 | 19 | 6 | Pose |
| OHD_TC1_152 | T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -22.7546 | -0.843627 | 13 | 4 | Pose |
| OHD_TC1_152 | T18 native IFP available |
T18 selection_import_t18 |
0.727 | 1.000 | 0.221 | native_similarity | final_rank_score | -16.4952 | -0.76037 | 11 | 6 | Pose |