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 | T11 | T18 |
|---|---|---|---|---|---|
|
Z56787421
[H]O[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1ccc(N([H])C(=O)/C=C\c4ccc(OC)c(OC)c4)cc1)(C3)C2
|
0.800 | 0.788 | 2 | 0.80 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56787421 [H]O[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1ccc(N([H])C(=O)/C=C\c4ccc(OC)c(OC)c4)cc1)(C3)C2 |
T11 native IFP available |
T11 selection_import_t11 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -18.8827 | -0.73918 | 15 | 3 | Pose |
| Z56787421 [H]O[C@@]12C[C@H]3C[C@@H](C1)C[C@](c1ccc(N([H])C(=O)/C=C\c4ccc(OC)c(OC)c4)cc1)(C3)C2 |
T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.5407 | -0.709488 | 13 | 3 | Pose |