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 | T16 | T19 |
|---|---|---|---|---|---|---|
|
KB_Leish_93
[H]O[C@H]1CCCN(c2cc(-c3ccccn3)nc(N([H])c3ccc(C)cc3)n2)C1
|
0.790 | 0.761 | 2 | 0.79 | 0.73 | |
|
KB_Leish_93
[H]O[C@@H]1CCCN(c2cc(-c3ccccn3)nc(N([H])c3ccc(C)cc3)n2)C1
|
0.756 | 0.756 | 1 | 0.76 |
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_93 [H]O[C@H]1CCCN(c2cc(-c3ccccn3)nc(N([H])c3ccc(C)cc3)n2)C1 |
T08 native IFP available |
T08 selection_import_t08 |
0.790 | 1.000 | 0.399 | native_similarity | final_rank_score | -27.6681 | -1.18942 | 10 | 8 | Pose |
| KB_Leish_93 [H]O[C@@H]1CCCN(c2cc(-c3ccccn3)nc(N([H])c3ccc(C)cc3)n2)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -18.0943 | -0.896782 | 17 | 5 | Pose |
| KB_Leish_93 [H]O[C@H]1CCCN(c2cc(-c3ccccn3)nc(N([H])c3ccc(C)cc3)n2)C1 |
T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -34.5559 | -1.3108 | 21 | 9 | Pose |