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 | T15 | T16 |
|---|---|---|---|---|---|
|
OSA_Lib_264
[H][N+]1(C)CCN(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@]([N+]4([H])CCCC4)(C[C@@H]3c3ccccc3)C2)CC1
|
0.852 | 0.852 | 1 | 0.85 | |
|
OSA_Lib_264
[H][N+]1(CC(=O)N2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]4([H])CCCC4)(C[C@H]3c3ccccc3)C2)CCN(C)CC1
|
0.766 | 0.766 | 1 | 0.77 |
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_264 [H][N+]1(C)CCN(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@]([N+]4([H])CCCC4)(C[C@@H]3c3ccccc3)C2)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -24.0953 | -0.68486 | 15 | 2 | Pose |
| OSA_Lib_264 [H][N+]1(CC(=O)N2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]4([H])CCCC4)(C[C@H]3c3ccccc3)C2)CCN(C)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -22.2947 | -0.659609 | 13 | 2 | Pose |