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 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_181
[H][N+]1(CCC[N+]([H])([H])[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
|
0.917 | 0.917 | 1 | 0.92 | |||
|
OSA_Lib_181
[H][N+]1(CCC[N+]([H])([H])[C@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1
|
0.838 | 0.838 | 1 | 0.84 | |||
|
OSA_Lib_181
[H][N+]1(CCC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
|
0.820 | 0.820 | 1 | 0.82 | |||
|
OSA_Lib_181
[H][N+]1(CCC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCC1
|
0.804 | 0.804 | 1 | 0.80 |
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_181 [H][N+]1(CCC[N+]([H])([H])[C@@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -12.6574 | -0.51171 | 13 | 3 | Pose |
| OSA_Lib_181 [H][N+]1(CCC[N+]([H])([H])[C@H]2C[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -15.0138 | -0.470713 | 10 | 2 | Pose |
| OSA_Lib_181 [H][N+]1(CCC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -14.2026 | -0.525948 | 15 | 1 | Pose |
| OSA_Lib_181 [H][N+]1(CCC[N+]([H])([H])[C@H]2C[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.7163 | -0.705885 | 16 | 3 | Pose |