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 | T10 | T12 |
|---|---|---|---|---|---|
|
KB_chagas_214
[H][N@+]1(Cc2cccc(C#N)c2)CC[C@@H](c2nc(-c3ccc(C(F)(F)F)nc3)no2)CC1
|
0.907 | 0.905 | 2 | 0.90 | 0.91 |
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_214 [H][N@+]1(Cc2cccc(C#N)c2)CC[C@@H](c2nc(-c3ccc(C(F)(F)F)nc3)no2)CC1 |
T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -28.0363 | -0.964661 | 16 | 10 | Pose |
| KB_chagas_214 [H][N@+]1(Cc2cccc(C#N)c2)CC[C@@H](c2nc(-c3ccc(C(F)(F)F)nc3)no2)CC1 |
T10 native IFP available |
T10 selection_import_t10 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -23.3835 | -0.804942 | 16 | 11 | Pose |