1 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 | T13 | T17 | T22 |
|---|---|---|---|---|---|---|
| MK194 | 0.904 | 0.877 | 3 | 0.90 | 0.90 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK194 | T17 native IFP available |
T17 selection_import_t17 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -22.582 | -0.846805 | 15 | 4 | Pose |
| MK194 | T13 native IFP available |
T13 selection_import_t13 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -26.8996 | -1.16669 | 23 | 7 | Pose |
| MK194 | T22 native IFP available |
T22 selection_import_t22 |
0.827 | 1.000 | 0.506 | native_similarity | final_rank_score | -30.7178 | -1.113 | 18 | 8 | Pose |