2 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 | T12 | T15 |
|---|---|---|---|---|---|
| OHD_TbNat_131 | 0.909 | 0.909 | 1 | 0.91 | |
| OHD_TbNat_131 | 0.831 | 0.831 | 1 | 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_TbNat_131 | T12 native IFP available |
T12 selection_import_t12 |
0.909 | 1.000 | 0.739 | native_similarity | final_rank_score | -10.0593 | -0.512256 | 19 | 10 | Pose |
| OHD_TbNat_131 | T15 native IFP available |
T15 selection_import_t15 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -9.14631 | -0.531722 | 19 | 9 | Pose |