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 | T07 | T12 | T16 | T22 |
|---|---|---|---|---|---|---|---|
| OHD_TB2021_34 | 0.938 | 0.826 | 4 | 0.80 | 0.94 | 0.73 | 0.83 |
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_TB2021_34 | T12 native IFP available |
T12 selection_import_t12 |
0.938 | 1.000 | 0.824 | native_similarity | final_rank_score | -22.4256 | -1.27765 | 16 | 12 | Pose |
| OHD_TB2021_34 | T22 native IFP available |
T22 selection_import_t22 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -32.3026 | -1.65365 | 18 | 13 | Pose |
| OHD_TB2021_34 | T07 native IFP available |
T07 selection_import_t07 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -23.3245 | -1.4783 | 16 | 13 | Pose |
| OHD_TB2021_34 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -16.8132 | -1.13113 | 12 | 6 | Pose |