4 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 | T03 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_56
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.911 | 0.911 | 1 | 0.91 | |||
|
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.844 | 0.844 | 1 | 0.84 | |||
|
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.831 | 0.831 | 1 | 0.83 | |||
|
OSA_Lib_56
[H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.823 | 0.823 | 1 | 0.82 |
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_56 [H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.911 | 0.983 | 0.778 | native_similarity | final_rank_score | -12.4596 | -0.401551 | 12 | 2 | Pose |
| OSA_Lib_56 [H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.844 | 0.997 | 0.559 | native_similarity | final_rank_score | -21.489 | -0.588571 | 16 | 1 | Pose |
| OSA_Lib_56 [H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.831 | 0.972 | 0.568 | native_similarity | final_rank_score | -16.6535 | -0.448021 | 14 | 1 | Pose |
| OSA_Lib_56 [H]N(C(=O)CC[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -26.7582 | -0.673818 | 19 | 2 | Pose |