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 | T10 | T20 |
|---|---|---|---|---|---|
|
Z56781812
[H]N(/C(O)=N/[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)c1nc(CC(=O)OCC)cs1
|
0.842 | 0.808 | 2 | 0.84 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56781812 [H]N(/C(O)=N/[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)c1nc(CC(=O)OCC)cs1 |
T10 native IFP available |
T10 selection_import_t10 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -22.3877 | -0.847805 | 12 | 16 | Pose |
| Z56781812 [H]N(/C(O)=N/[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)c1nc(CC(=O)OCC)cs1 |
T20 native IFP available |
T20 selection_import_t20 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -17.4485 | -0.668307 | 9 | 6 | Pose |