2 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 | T02 | T07 | T08 | T11 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_51 | 0.878 | 0.875 | 2 | 0.88 | 0.87 | ||
| OHD_TC1_51 | 0.864 | 0.850 | 2 | 0.84 | 0.86 |
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_TC1_51 | T08 native IFP available |
T08 selection_import_t08 |
0.878 | 1.000 | 0.653 | native_similarity | final_rank_score | -33.269 | -0.957996 | 17 | 4 | Pose |
| OHD_TC1_51 | T11 native IFP available |
T11 selection_import_t11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -29.4822 | -0.914561 | 13 | 7 | Pose |
| OHD_TC1_51 | T07 native IFP available |
T07 selection_import_t07 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.1656 | -0.893871 | 20 | 2 | Pose |
| OHD_TC1_51 | T02 native IFP available |
T02 selection_import_t02 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -23.8628 | -0.750591 | 16 | 0 | Pose |