5 compounds in matrix
6 best compound-target hits listed
6 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 | T10 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_217
[H][N+]1([C@@]23C[C@H](OC(=O)CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.895 | 0.851 | 2 | 0.90 | 0.81 | ||||
|
OSA_Lib_217
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CCCN2CCN(C)CC2)C3)CCCCC1
|
0.857 | 0.857 | 1 | 0.86 | |||||
|
OSA_Lib_217
[H][N+]1(C)CCN(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.837 | 0.837 | 1 | 0.84 | |||||
|
OSA_Lib_217
[H][N+]1(C)CCN(CCCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.833 | 0.833 | 1 | 0.83 | |||||
|
OSA_Lib_217
[H][N+]1([C@]23C[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.821 | 0.821 | 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_217 [H][N+]1([C@@]23C[C@H](OC(=O)CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.895 | 0.989 | 0.722 | native_similarity | final_rank_score | -14.6883 | -0.528945 | 14 | 7 | Pose |
| OSA_Lib_217 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CCCN2CCN(C)CC2)C3)CCCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.857 | 0.980 | 0.630 | native_similarity | final_rank_score | -17.6993 | -0.512528 | 18 | 1 | Pose |
| OSA_Lib_217 [H][N+]1(C)CCN(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -9.34439 | -0.404182 | 16 | 1 | Pose |
| OSA_Lib_217 [H][N+]1(C)CCN(CCCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.833 | 0.942 | 0.630 | native_similarity | final_rank_score | -24.814 | -0.667518 | 20 | 2 | Pose |
| OSA_Lib_217 [H][N+]1([C@]23C[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.821 | 0.962 | 0.559 | native_similarity | final_rank_score | -17.5705 | -0.475293 | 16 | 1 | Pose |
| OSA_Lib_217 [H][N+]1([C@@]23C[C@H](OC(=O)CCCN4CCN(C)CC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -11.9435 | -0.310849 | 11 | 1 | Pose |