1 compounds in matrix
2 best compound-target hits listed
2 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 | T12 | T17 |
|---|---|---|---|---|---|
|
MK188
Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(Cc2ccc(C(F)(F)F)c(F)c2)nn1
|
0.912 | 0.908 | 2 | 0.90 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK188 Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(Cc2ccc(C(F)(F)F)c(F)c2)nn1 |
T17 native IFP available |
T17 selection_import_t17 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -24.0505 | -0.769138 | 18 | 4 | Pose |
| MK188 Cc1ccc(CSS(C)(=O)=O)cc1-c1cn(Cc2ccc(C(F)(F)F)c(F)c2)nn1 |
T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -25.1792 | -0.959873 | 18 | 12 | Pose |