13 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_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
|
0.831 | 0.812 | 2 | 0.79 | 0.83 | ||
|
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
|
0.816 | 0.816 | 1 | 0.82 | |||
|
OSA_Lib_170
[H]N1CC[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_289
[H][N+]1([H])CC[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.807 | 0.807 | 1 | 0.81 | |||
|
OSA_Lib_170
[H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.807 | 0.792 | 2 | 0.78 | 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
|
0.803 | 0.803 | 1 | 0.80 | |||
|
OSA_Lib_174
[H]N1C(=O)C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.803 | 0.798 | 2 | 0.79 | 0.80 | ||
|
OSA_Lib_176
[H]N1C(=O)C[C@]2([N+]3([H])CCOCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.803 | 0.798 | 2 | 0.79 | 0.80 | ||
|
OSA_Lib_178
[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)CCCCC1
|
0.797 | 0.797 | 1 | 0.80 | |||
|
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
|
0.786 | 0.786 | 1 | 0.79 | |||
|
OSA_Lib_171
[H][N+]1([H])CC[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.777 | 0.777 | 1 | 0.78 | |||
|
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
|
0.776 | 0.776 | 1 | 0.78 | |||
|
OSA_Lib_179
[H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]4([H])CCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
|
0.776 | 0.776 | 1 | 0.78 |
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_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 selection_import_t18 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -19.8224 | -0.662118 | 11 | 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 selection_import_t03 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.0202 | -0.745003 | 19 | 1 | 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 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -22.9267 | -0.854533 | 13 | 2 | Pose |
| OSA_Lib_170 [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 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.0107 | -0.870254 | 13 | 2 | Pose |
| OSA_Lib_170 [H]N1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -23.095 | -0.868363 | 13 | 2 | 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 |
T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -22.7235 | -0.853348 | 14 | 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 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -22.4296 | -0.841668 | 14 | 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 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -19.3641 | -0.80424 | 14 | 4 | Pose |
| OSA_Lib_178 [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)CCCCC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.3161 | -0.707712 | 18 | 1 | 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 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.9555 | -0.891847 | 14 | 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 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.6964 | -0.868585 | 14 | 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 |
T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.7405 | -0.829565 | 14 | 4 | Pose |
| 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 |
T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -20.9906 | -0.689311 | 16 | 3 | Pose |
| OSA_Lib_171 [H][N+]1([H])CC[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -22.9471 | -0.920007 | 13 | 2 | Pose |
| OSA_Lib_170 [H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -24.3798 | -0.927286 | 13 | 2 | Pose |
| OSA_Lib_179 [H][N+]1(C)CCN([C@]23CC[N@+]([H])(CCC[N+]4([H])CCCC4)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -22.9653 | -0.690516 | 16 | 3 | 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 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -21.3562 | -0.657173 | 16 | 2 | Pose |