11 compounds in matrix
12 best compound-target hits listed
5 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 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_142
[H][N+]1(C)CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.861 | 0.861 | 1 | 0.86 | ||||
|
OSA_Lib_142
[H][N+]1(C)CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.830 | 0.830 | 1 | 0.83 | ||||
|
OSA_Lib_142
[H][N+]1(C)CCN(CC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CC1
|
0.829 | 0.829 | 1 | 0.83 | ||||
|
OSA_Lib_14
[H][N+]1([C@]23CC[N@+]([H])(CCc4ccccc4)[C@H]([C@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1
|
0.828 | 0.828 | 1 | 0.83 | ||||
|
OSA_Lib_14
[H][N+]1([C@]23CCN(CCc4ccccc4)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1
|
0.809 | 0.809 | 1 | 0.81 | ||||
|
OSA_Lib_146
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.807 | 0.807 | 1 | 0.81 | ||||
|
OSA_Lib_144
[H][N+]1([H])CC[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.807 | 0.796 | 2 | 0.78 | 0.81 | |||
|
OSA_Lib_14
[H][N+]1([C@]23CC[N@@+]([H])(CCc4ccccc4)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@@H](c2ccc(Cl)cc2)C3)CCCC1
|
0.800 | 0.800 | 1 | 0.80 | ||||
|
OSA_Lib_14
[H][N+]1([C@@]23CCN(CCc4ccccc4)[C@@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1
|
0.769 | 0.769 | 1 | 0.77 | ||||
|
OSA_Lib_145
[H]O[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.769 | 0.769 | 1 | 0.77 | ||||
|
OSA_Lib_148
[H]N1C(=O)C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.729 | 0.729 | 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_142 [H][N+]1(C)CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.861 | 0.985 | 0.630 | native_similarity | final_rank_score | -15.9817 | -0.64429 | 18 | 1 | Pose |
| OSA_Lib_142 [H][N+]1(C)CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.830 | 0.980 | 0.552 | native_similarity | final_rank_score | -21.4914 | -0.626523 | 18 | 1 | Pose |
| OSA_Lib_142 [H][N+]1(C)CCN(CC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.829 | 0.988 | 0.534 | native_similarity | final_rank_score | -16.9268 | -0.524549 | 16 | 0 | Pose |
| OSA_Lib_14 [H][N+]1([C@]23CC[N@+]([H])(CCc4ccccc4)[C@H]([C@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.828 | 0.996 | 0.517 | native_similarity | final_rank_score | -20.8517 | -0.659569 | 19 | 0 | Pose |
| OSA_Lib_14 [H][N+]1([C@]23CCN(CCc4ccccc4)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.809 | 0.994 | 0.465 | native_similarity | final_rank_score | -21.0138 | -0.561994 | 12 | 1 | Pose |
| OSA_Lib_144 [H][N+]1([H])CC[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -21.1431 | -0.774629 | 13 | 1 | Pose |
| OSA_Lib_146 [H]O[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 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -25.1014 | -0.798818 | 13 | 2 | Pose |
| OSA_Lib_14 [H][N+]1([C@]23CC[N@@+]([H])(CCc4ccccc4)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@@H](c2ccc(Cl)cc2)C3)CCCC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.800 | 0.974 | 0.478 | native_similarity | final_rank_score | -15.0353 | -0.379669 | 12 | 1 | Pose |
| OSA_Lib_144 [H][N+]1([H])CC[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.157 | -0.722235 | 11 | 3 | Pose |
| OSA_Lib_14 [H][N+]1([C@@]23CCN(CCc4ccccc4)[C@@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -18.8696 | -0.58477 | 11 | 0 | Pose |
| OSA_Lib_145 [H]O[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 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -23.0678 | -0.72622 | 12 | 2 | Pose |
| OSA_Lib_148 [H]N1C(=O)C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.729 | 1.000 | 0.226 | native_similarity | final_rank_score | -18.5344 | -0.628836 | 10 | 4 | Pose |