2 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 | T08 | T18 | T19 |
|---|---|---|---|---|---|---|
|
KB_Leish_37
[H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(-c3cccc4ccccc34)cc(C)c12
|
0.868 | 0.815 | 2 | 0.87 | 0.76 | |
|
KB_Leish_37
[H]N([H])c1nc(N([H])[H])c2c(C)cc(-c3cccc4ccccc34)nc2n1
|
0.734 | 0.734 | 1 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_37 [H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(-c3cccc4ccccc34)cc(C)c12 |
T08 native IFP available |
T08 selection_import_t08 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -33.5676 | -1.45258 | 16 | 7 | Pose |
| KB_Leish_37 [H]N([H])c1nc(N([H])[H])[n+]([H])c2nc(-c3cccc4ccccc34)cc(C)c12 |
T18 native IFP available |
T18 selection_import_t18 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -21.1476 | -0.89539 | 6 | 2 | Pose |
| KB_Leish_37 [H]N([H])c1nc(N([H])[H])c2c(C)cc(-c3cccc4ccccc34)nc2n1 |
T19 native IFP available |
T19 selection_import_t19 |
0.734 | 1.000 | 0.240 | native_similarity | final_rank_score | -31.976 | -1.39463 | 18 | 5 | Pose |