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 | T01 | T09 |
|---|---|---|---|---|---|
|
Z26606975
[H]N(C(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1Cl
|
0.862 | 0.862 | 2 | 0.86 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z26606975 [H]N(C(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1Cl |
T09 native IFP available |
T09 selection_import_t09 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.0956 | -0.719318 | 18 | 2 | Pose |
| Z26606975 [H]N(C(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1Cl |
T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -25.6492 | -0.695447 | 22 | 3 | Pose |