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 | T01 | T02 |
|---|---|---|---|---|---|
|
ulfkktlib_697
[H]N(C(=O)c1ccccc1)[C@@H]1C(=O)N([H])/[N+](=C\C2=CC[C@H]3C[C@]2(C)[C@@H]3C)[C@H]1c1ccccc1
|
0.796 | 0.796 | 2 | 0.80 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_697 [H]N(C(=O)c1ccccc1)[C@@H]1C(=O)N([H])/[N+](=C\C2=CC[C@H]3C[C@]2(C)[C@@H]3C)[C@H]1c1ccccc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -24.4239 | -0.865644 | 17 | 3 | Pose |
| ulfkktlib_697 [H]N(C(=O)c1ccccc1)[C@@H]1C(=O)N([H])/[N+](=C\C2=CC[C@H]3C[C@]2(C)[C@@H]3C)[C@H]1c1ccccc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -24.5332 | -0.86018 | 17 | 3 | Pose |