1 compounds in matrix
2 best compound-target hits listed
2 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 | T05 |
|---|---|---|---|---|---|
| OHD_TB2020_21 | 0.889 | 0.881 | 2 | 0.89 | 0.87 |
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_TB2020_21 | T04 native IFP available |
T04 selection_import_t04 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -26.2864 | -1.76127 | 12 | 6 | Pose |
| OHD_TB2020_21 | T05 native IFP available |
T05 selection_import_t05 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -26.3731 | -1.75518 | 13 | 7 | Pose |