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 | T08 |
|---|---|---|---|---|
|
OHD_TC1_246
[H]O[C@@H](c1cc(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[n+]([H])c2ccc(OC)cc12)[C@H]1C[C@@H]2CC[N@@+]1([H])C[C@@H]2C=C
|
0.873 | 0.873 | 1 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_246 [H]O[C@@H](c1cc(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[n+]([H])c2ccc(OC)cc12)[C@H]1C[C@@H]2CC[N@@+]1([H])C[C@@H]2C=C |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -26.8381 | -0.525812 | 18 | 5 | Pose |