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 | T15 | T20 |
|---|---|---|---|---|---|
|
KB_Leish_93
[H]O[C@H]1CCCN(c2cc(-c3ccccn3)nc(N([H])c3ccc(C)cc3)n2)C1
|
0.817 | 0.793 | 2 | 0.77 | 0.82 |
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 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -17.9157 | -0.641931 | 12 | 5 | Pose |
| KB_Leish_93 [H]O[C@H]1CCCN(c2cc(-c3ccccn3)nc(N([H])c3ccc(C)cc3)n2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -22.5797 | -0.815436 | 16 | 2 | Pose |