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 | T06 | T07 | T08 |
|---|---|---|---|---|---|---|---|
| OHD_MAC_22 | 0.943 | 0.889 | 4 | 0.85 | 0.94 | 0.85 | 0.92 |
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_22 | T06 native IFP available |
T06 selection_import_t06 |
0.943 | 1.000 | 0.839 | native_similarity | final_rank_score | -21.8293 | -1.14475 | 19 | 8 | Pose |
| OHD_MAC_22 | T08 native IFP available |
T08 selection_import_t08 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -27.2863 | -1.52566 | 19 | 12 | Pose |
| OHD_MAC_22 | T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -30.1572 | -1.42734 | 19 | 8 | Pose |
| OHD_MAC_22 | T04 native IFP available |
T04 selection_import_t04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -14.0778 | -1.13162 | 12 | 5 | Pose |