16 compounds in matrix
17 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 | T03 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_179
[H][N+]1(C)CCN([C@]23CCN(CCC[N+]4([H])CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
|
0.821 | 0.821 | 1 | 0.82 | |||
|
OSA_Lib_178
[H][N+]1(C)CCN([C@]23CC[N@@+]([H])(CCC[N+]4([H])CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
|
0.818 | 0.818 | 1 | 0.82 | |||
|
OSA_Lib_179
[H][N+]1(CCC[N@+]2([H])CC[C@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1
|
0.816 | 0.816 | 1 | 0.82 | |||
|
OSA_Lib_178
[H][N+]1(C)CCN([C@]23CCN(CCC[N+]4([H])CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
|
0.813 | 0.813 | 1 | 0.81 | |||
|
OSA_Lib_17
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.804 | 0.786 | 2 | 0.80 | 0.77 | ||
|
OSA_Lib_288
[H][N+]1([H])CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.804 | 0.804 | 1 | 0.80 | |||
|
OSA_Lib_17
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.803 | 0.803 | 1 | 0.80 | |||
|
OSA_Lib_289
[H][N+]1([H])CC[C@@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.802 | 0.802 | 1 | 0.80 | |||
|
OSA_Lib_178
[H][N+]1(C)CCN([C@@]23CCN(CCC[N+]4([H])CCCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
|
0.794 | 0.794 | 1 | 0.79 | |||
|
OSA_Lib_174
[H]N1C(=O)C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.793 | 0.793 | 1 | 0.79 | |||
|
OSA_Lib_173
[H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.790 | 0.790 | 1 | 0.79 | |||
|
OSA_Lib_179
[H][N+]1(CCC[N@@+]2([H])CC[C@]3([N+]4([H])CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCC1
|
0.789 | 0.789 | 1 | 0.79 | |||
|
OSA_Lib_176
[H]N1C(=O)C[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.777 | 0.777 | 1 | 0.78 | |||
|
OSA_Lib_176
[H]N1C(=O)C[C@@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.772 | 0.772 | 1 | 0.77 | |||
|
OSA_Lib_121
[H]N1C(=O)C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.769 | 0.769 | 1 | 0.77 | |||
|
OSA_Lib_175
[H]N1C(=O)C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)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_179 [H][N+]1(C)CCN([C@]23CCN(CCC[N+]4([H])CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.821 | 0.984 | 0.519 | native_similarity | final_rank_score | -13.6719 | -0.527343 | 17 | 1 | Pose |
| OSA_Lib_178 [H][N+]1(C)CCN([C@]23CC[N@@+]([H])(CCC[N+]4([H])CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.818 | 0.985 | 0.507 | native_similarity | final_rank_score | -21.2186 | -0.600087 | 18 | 1 | Pose |
| OSA_Lib_179 [H][N+]1(CCC[N@+]2([H])CC[C@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -15.3051 | -0.555062 | 18 | 1 | Pose |
| OSA_Lib_178 [H][N+]1(C)CCN([C@]23CCN(CCC[N+]4([H])CCCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.813 | 0.983 | 0.498 | native_similarity | final_rank_score | -18.7442 | -0.581691 | 16 | 1 | Pose |
| OSA_Lib_17 [H][N+]([H])([H])CCN1CC[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 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.6605 | -0.752266 | 16 | 4 | Pose |
| OSA_Lib_288 [H][N+]1([H])CC[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 |
0.804 | 0.994 | 0.450 | native_similarity | final_rank_score | -22.9565 | -0.866561 | 13 | 2 | Pose |
| OSA_Lib_17 [H][N+]([H])([H])CCN1CC[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 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -21.7795 | -0.753477 | 14 | 4 | Pose |
| OSA_Lib_289 [H][N+]1([H])CC[C@@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.802 | 0.991 | 0.450 | native_similarity | final_rank_score | -22.9267 | -0.854533 | 13 | 2 | Pose |
| OSA_Lib_178 [H][N+]1(C)CCN([C@@]23CCN(CCC[N+]4([H])CCCCC4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -22.1195 | -0.554798 | 17 | 0 | Pose |
| OSA_Lib_174 [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 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.9555 | -0.891847 | 14 | 2 | Pose |
| OSA_Lib_173 [H][N+]1([H])CC[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -21.1301 | -0.884421 | 12 | 2 | Pose |
| OSA_Lib_179 [H][N+]1(CCC[N@@+]2([H])CC[C@]3([N+]4([H])CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -15.6788 | -0.422982 | 10 | 2 | Pose |
| OSA_Lib_176 [H]N1C(=O)C[C@]2([N+]3([H])CCOCC3)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 | -18.5691 | -0.692743 | 13 | 2 | Pose |
| OSA_Lib_176 [H]N1C(=O)C[C@@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.772 | 1.000 | 0.350 | native_similarity | final_rank_score | -17.4533 | -0.672269 | 11 | 3 | 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_17 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -15.3288 | -0.53282 | 10 | 2 | Pose |
| OSA_Lib_175 [H]N1C(=O)C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -17.5253 | -0.675425 | 13 | 2 | Pose |