2 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 | T02 | T11 |
|---|---|---|---|---|---|
|
OSA_Lib_60
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.855 | 0.855 | 1 | 0.86 | |
|
OSA_Lib_60
[H][N+]1(CC(=O)N2CC[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
|
0.787 | 0.787 | 1 | 0.79 |
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_60 [H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -21.5843 | -0.717046 | 20 | 2 | Pose |
| OSA_Lib_60 [H][N+]1(CC(=O)N2CC[C@@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -23.7007 | -0.700531 | 19 | 1 | Pose |