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 | T15 |
|---|---|---|---|---|
|
OSA_Lib_180
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]([H])(CC)CC)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1
|
0.829 | 0.829 | 1 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_180 [H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]([H])(CC)CC)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.829 | 0.974 | 0.559 | native_similarity | final_rank_score | -14.6388 | -0.448789 | 16 | 2 | Pose |