2 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 | T11 | T13 | T18 |
|---|---|---|---|---|---|---|
| OHD_TC2_75 | 0.844 | 0.844 | 1 | 0.84 | ||
| OHD_TC2_75 | 0.752 | 0.751 | 2 | 0.75 | 0.75 |
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_TC2_75 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -29.1663 | -0.730975 | 20 | 3 | Pose |
| OHD_TC2_75 | T13 native IFP available |
T13 selection_import_t13 |
0.752 | 1.000 | 0.291 | native_similarity | final_rank_score | -31.7475 | -0.803734 | 20 | 5 | Pose |
| OHD_TC2_75 | T18 native IFP available |
T18 selection_import_t18 |
0.751 | 1.000 | 0.288 | native_similarity | final_rank_score | -29.0118 | -0.596292 | 9 | 4 | Pose |