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 | T10 | T16 | T21 | T22 |
|---|---|---|---|---|---|---|---|
| OHD_TC1_170 | 0.938 | 0.866 | 4 | 0.94 | 0.73 | 0.93 | 0.87 |
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_170 | T10 native IFP available |
T10 selection_import_t10 |
0.938 | 1.000 | 0.822 | native_similarity | final_rank_score | -25.9091 | -1.35613 | 16 | 14 | Pose |
| OHD_TC1_170 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -22.6045 | -1.10046 | 15 | 12 | Pose |
| OHD_TC1_170 | T22 native IFP available |
T22 selection_import_t22 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -25.7679 | -1.43993 | 20 | 13 | Pose |
| OHD_TC1_170 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -20.8263 | -1.00106 | 12 | 5 | Pose |