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 | T11 | T16 | T17 |
|---|---|---|---|---|---|---|
|
Z1213669791
[H]Oc1ccc(Cl)cc1-c1cc(C(=O)N([H])c2ccc(S(=O)(=O)N3CCOCC3)cc2)n([H])n1
|
0.867 | 0.775 | 3 | 0.87 | 0.71 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213669791 [H]Oc1ccc(Cl)cc1-c1cc(C(=O)N([H])c2ccc(S(=O)(=O)N3CCOCC3)cc2)n([H])n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -27.6605 | -0.801131 | 14 | 9 | Pose |
| Z1213669791 [H]Oc1ccc(Cl)cc1-c1cc(C(=O)N([H])c2ccc(S(=O)(=O)N3CCOCC3)cc2)n([H])n1 |
T17 native IFP available |
T17 selection_import_t17 |
0.746 | 1.000 | 0.275 | native_similarity | final_rank_score | -25.8382 | -0.762957 | 23 | 7 | Pose |
| Z1213669791 [H]Oc1ccc(Cl)cc1-c1cc(C(=O)N([H])c2ccc(S(=O)(=O)N3CCOCC3)cc2)n([H])n1 |
T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -27.1938 | -0.98233 | 12 | 6 | Pose |