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 | T07 | T08 | T15 | T16 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_160
[H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
|
0.858 | 0.858 | 1 | 0.86 | |||
|
OSA_Lib_160
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@@H]2c2ccc(Cl)cc2)C1
|
0.801 | 0.801 | 1 | 0.80 | |||
|
OSA_Lib_160
[H][N+]1([H])C[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1
|
0.781 | 0.781 | 1 | 0.78 | |||
|
OSA_Lib_160
[H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
|
0.733 | 0.733 | 1 | 0.73 |
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_160 [H][N+]1([H])C[C@H]2[C@@H](c3ccccc3)C[C@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.858 | 0.998 | 0.597 | native_similarity | final_rank_score | -20.926 | -1.07282 | 16 | 2 | Pose |
| OSA_Lib_160 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@@H]2c2ccc(Cl)cc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.2796 | -0.760311 | 12 | 2 | Pose |
| OSA_Lib_160 [H][N+]1([H])C[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@](N3CCCC3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.781 | 0.993 | 0.388 | native_similarity | final_rank_score | -20.2409 | -0.7254 | 13 | 2 | Pose |
| OSA_Lib_160 [H][N+]1([H])C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -12.9818 | -0.493619 | 10 | 1 | Pose |