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 | T01 | T02 | T09 | T11 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_133 | 0.893 | 0.890 | 2 | 0.89 | 0.89 | ||
| OHD_TC1_133 | 0.883 | 0.860 | 2 | 0.88 | 0.84 |
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_133 | T02 native IFP available |
T02 selection_import_t02 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -24.7997 | -1.03853 | 22 | 1 | Pose |
| OHD_TC1_133 | T01 native IFP available |
T01 selection_import_t01 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -24.3848 | -1.06037 | 20 | 1 | Pose |
| OHD_TC1_133 | T09 native IFP available |
T09 selection_import_t09 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -26.6474 | -1.14312 | 20 | 3 | Pose |
| OHD_TC1_133 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -20.5555 | -1.00663 | 20 | 3 | Pose |