1 compounds in matrix
3 best compound-target hits listed
3 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 | T01 | T02 | T13 |
|---|---|---|---|---|---|---|
| OHD_TbNat_42 | 0.910 | 0.814 | 3 | 0.77 | 0.77 | 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_TbNat_42 | T13 native IFP available |
T13 selection_import_t13 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -29.4206 | -0.97023 | 17 | 9 | Pose |
| OHD_TbNat_42 | T01 native IFP available |
T01 selection_import_t01 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -27.7782 | -0.889957 | 15 | 4 | Pose |
| OHD_TbNat_42 | T02 native IFP available |
T02 selection_import_t02 |
0.766 | 1.000 | 0.333 | native_similarity | final_rank_score | -27.0234 | -0.885388 | 13 | 4 | Pose |