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 | T04 | T07 | T08 | T14 | T21 |
|---|---|---|---|---|---|---|---|---|
| OHD_MAC_44 | 0.910 | 0.878 | 5 | 0.87 | 0.89 | 0.88 | 0.84 | 0.91 |
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_MAC_44 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -23.3387 | -1.27472 | 15 | 13 | Pose |
| OHD_MAC_44 | T07 native IFP available |
T07 selection_import_t07 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -29.8244 | -1.49325 | 15 | 8 | Pose |
| OHD_MAC_44 | T08 native IFP available |
T08 selection_import_t08 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -25.1018 | -1.55331 | 14 | 10 | Pose |
| OHD_MAC_44 | T04 native IFP available |
T04 selection_import_t04 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -16.5073 | -1.213 | 12 | 4 | Pose |
| OHD_MAC_44 | T14 native IFP available |
T14 selection_import_t14 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -20.7068 | -1.10884 | 13 | 10 | Pose |