3 compounds in matrix
4 best compound-target hits listed
4 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 | T03 | T16 | T18 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_53
[H][N+](C)(C)[C@@]12C[C@H](OC(=O)CN3CCN(C)CC3)[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
|
0.855 | 0.818 | 2 | 0.85 | 0.78 | ||
|
OSA_Lib_53
[H][N+]1(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
|
0.840 | 0.840 | 1 | 0.84 | |||
|
OSA_Lib_53
[H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
|
0.831 | 0.831 | 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_53 [H][N+](C)(C)[C@@]12C[C@H](OC(=O)CN3CCN(C)CC3)[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.855 | 0.982 | 0.619 | native_similarity | final_rank_score | -23.3068 | -0.715736 | 23 | 0 | Pose |
| OSA_Lib_53 [H][N+]1(CC(=O)O[C@H]2C[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.840 | 0.981 | 0.579 | native_similarity | final_rank_score | -21.0373 | -0.634879 | 18 | 1 | Pose |
| OSA_Lib_53 [H][N+]1(CC(=O)O[C@@H]2C[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -16.3537 | -0.508105 | 13 | 2 | Pose |
| OSA_Lib_53 [H][N+](C)(C)[C@@]12C[C@H](OC(=O)CN3CCN(C)CC3)[C@@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -11.6469 | -0.345671 | 7 | 1 | Pose |