5 compounds in matrix
9 best compound-target hits listed
6 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 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_14
[H][N@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.831 | 0.810 | 3 | 0.81 | 0.83 | 0.79 | |||
|
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
|
0.820 | 0.820 | 1 | 0.82 | |||||
|
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
|
0.813 | 0.800 | 2 | 0.79 | 0.81 | ||||
|
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
|
0.799 | 0.794 | 2 | 0.79 | 0.80 | ||||
|
OSA_Lib_147
[H]O/N=C1\C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.724 | 0.724 | 1 | 0.72 |
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_14 [H][N@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -20.8517 | -0.659569 | 19 | 0 | Pose |
| 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 selection_import_t03 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -23.5794 | -0.803975 | 18 | 1 | 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 |
T22 native IFP available |
T22 selection_import_t22 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -24.5379 | -0.846304 | 23 | 1 | Pose |
| OSA_Lib_14 [H][N@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T03 native IFP available |
T03 selection_import_t03 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -23.4626 | -0.751453 | 16 | 1 | 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 |
T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -25.2008 | -0.878632 | 15 | 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 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -25.582 | -0.919738 | 15 | 2 | Pose |
| OSA_Lib_14 [H][N@+]1(CCc2ccccc2)CC[C@]2(N3CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -21.6522 | -0.624433 | 19 | 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 |
T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.4792 | -0.666675 | 13 | 1 | Pose |
| OSA_Lib_147 [H]O/N=C1\C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -25.2582 | -1.2024 | 20 | 2 | Pose |