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 | T04 | T13 |
|---|---|---|---|---|---|
|
KB_chagas_58
[H]n1cc2cccc(C[N+]([H])([H])[C@H]3C[C@H](Oc4ccc(F)c(C(F)(F)F)c4)C3)c2n1
|
0.894 | 0.868 | 2 | 0.89 | 0.84 |
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_chagas_58 [H]n1cc2cccc(C[N+]([H])([H])[C@H]3C[C@H](Oc4ccc(F)c(C(F)(F)F)c4)C3)c2n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -21.4805 | -0.950213 | 14 | 3 | Pose |
| KB_chagas_58 [H]n1cc2cccc(C[N+]([H])([H])[C@H]3C[C@H](Oc4ccc(F)c(C(F)(F)F)c4)C3)c2n1 |
T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -27.0542 | -1.13922 | 18 | 8 | Pose |