1 compounds in matrix
1 best compound-target hits listed
1 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 | T21 |
|---|---|---|---|---|
|
TC92
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](C(=O)CCc5ccccc5)[C@@]4(C)CC[C@@H]32)C1
|
0.911 | 0.911 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC92 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](C(=O)CCc5ccccc5)[C@@]4(C)CC[C@@H]32)C1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.911 | 1.000 | 0.746 | native_similarity | final_rank_score | -25.7172 | -0.834314 | 17 | 6 | Pose |