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 | T03 | T06 | T12 | T18 |
|---|---|---|---|---|---|---|---|
| MK60 | 0.866 | 0.806 | 4 | 0.78 | 0.81 | 0.87 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK60 | T12 native IFP available |
T12 selection_import_t12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -23.4242 | -0.860978 | 17 | 8 | Pose |
| MK60 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -18.057 | -0.836144 | 18 | 3 | Pose |
| MK60 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -24.9501 | -0.836614 | 17 | 4 | Pose |
| MK60 | T18 native IFP available |
T18 selection_import_t18 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -17.9629 | -0.678947 | 15 | 7 | Pose |