11 compounds in matrix
12 best compound-target hits listed
3 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 | T20 |
|---|---|---|---|---|---|---|
|
OSA_Lib_12
[H][N+]1([C@]23CC[N@@+]([H])(C)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@@H](c2ccc(Cl)cc2)C3)CCCC1
|
0.926 | 0.926 | 1 | 0.93 | ||
|
OSA_Lib_127
[H][N+]1(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@]([N+]([H])(C)C)(C[C@@H]3c3ccccc3)C2)CCN(C)CC1
|
0.840 | 0.840 | 1 | 0.84 | ||
|
OSA_Lib_120
[H]O/N=C1\C[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.835 | 0.835 | 1 | 0.84 | ||
|
OSA_Lib_127
[H][N+]1(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CCN(C)CC1
|
0.815 | 0.815 | 1 | 0.82 | ||
|
OSA_Lib_12
[H][N+]1([C@]23CC[N@+]([H])(C)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1
|
0.807 | 0.807 | 1 | 0.81 | ||
|
OSA_Lib_129
[H][N@@+]1(CCN2CCCC2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)C)(C[C@H]2c2ccccc2)C1
|
0.807 | 0.807 | 1 | 0.81 | ||
|
OSA_Lib_124
[H][N+]1(CCC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CCCC1
|
0.797 | 0.797 | 1 | 0.80 | ||
|
OSA_Lib_124
[H][N+]1(CCC[N@+]2([H])C[C@H]3[C@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CCCC1
|
0.790 | 0.790 | 1 | 0.79 | ||
|
OSA_Lib_126
[H][N+]1(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CCCCC1
|
0.789 | 0.789 | 1 | 0.79 | ||
|
OSA_Lib_121
[H]N1C(=O)C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.777 | 0.773 | 2 | 0.78 | 0.77 | |
|
OSA_Lib_120
[H]O/N=C1\C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.766 | 0.766 | 1 | 0.77 |
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_12 [H][N+]1([C@]23CC[N@@+]([H])(C)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@@H](c2ccc(Cl)cc2)C3)CCCC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.926 | 0.996 | 0.796 | native_similarity | final_rank_score | -13.8591 | -0.497072 | 11 | 1 | Pose |
| OSA_Lib_127 [H][N+]1(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@]([N+]([H])(C)C)(C[C@@H]3c3ccccc3)C2)CCN(C)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -18.7027 | -0.555975 | 17 | 1 | Pose |
| OSA_Lib_120 [H]O/N=C1\C[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -19.0487 | -0.658937 | 14 | 4 | Pose |
| OSA_Lib_127 [H][N+]1(CC(=O)N2C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CCN(C)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -18.4041 | -0.517958 | 16 | 0 | Pose |
| OSA_Lib_12 [H][N+]1([C@]23CC[N@+]([H])(C)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -21.7128 | -0.770466 | 13 | 1 | Pose |
| OSA_Lib_129 [H][N@@+]1(CCN2CCCC2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N(C)C)(C[C@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.807 | 0.974 | 0.497 | native_similarity | final_rank_score | -17.4869 | -0.527089 | 12 | 1 | Pose |
| OSA_Lib_124 [H][N+]1(CCC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.2214 | -0.768925 | 18 | 1 | Pose |
| OSA_Lib_124 [H][N+]1(CCC[N@+]2([H])C[C@H]3[C@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -17.1653 | -0.495355 | 12 | 0 | Pose |
| OSA_Lib_126 [H][N+]1(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CCCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -13.4257 | -0.562029 | 15 | 1 | Pose |
| OSA_Lib_121 [H]N1C(=O)C[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 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -19.0911 | -0.731004 | 13 | 2 | Pose |
| OSA_Lib_121 [H]N1C(=O)C[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 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -17.02 | -0.65576 | 12 | 1 | Pose |
| OSA_Lib_120 [H]O/N=C1\C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -21.8251 | -0.691378 | 13 | 0 | Pose |