8 compounds in matrix
8 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 | T02 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_396
[H]O[C@]1(CC(=O)OCC)C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.830 | 0.830 | 1 | 0.83 | |||
|
OSA_Lib_39
[H][N+]1([C@]23C[C@H](OC(=O)c4ccncc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.820 | 0.820 | 1 | 0.82 | |||
|
OSA_Lib_394
[H]OCC[C@]1(O[H])C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.813 | 0.813 | 1 | 0.81 | |||
|
OSA_Lib_399
[H]O[C@]1(C)C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.806 | 0.806 | 1 | 0.81 | |||
|
OSA_Lib_399
[H]O[C@]1(C)C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.798 | 0.798 | 1 | 0.80 | |||
|
OSA_Lib_398
[H]O[C@]1(CC(=O)OCC)C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.797 | 0.797 | 1 | 0.80 | |||
|
OSA_Lib_394
[H]OCC[C@]1(O[H])C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.782 | 0.782 | 1 | 0.78 | |||
|
OSA_Lib_395
[H]OCC[C@]1(O[H])C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.782 | 0.782 | 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_396 [H]O[C@]1(CC(=O)OCC)C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -15.6156 | -0.538516 | 21 | 0 | Pose |
| OSA_Lib_39 [H][N+]1([C@]23C[C@H](OC(=O)c4ccncc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -7.77742 | -0.332995 | 9 | 0 | Pose |
| OSA_Lib_394 [H]OCC[C@]1(O[H])C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -20.279 | -0.709744 | 14 | 1 | Pose |
| OSA_Lib_399 [H]O[C@]1(C)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 |
0.806 | 0.998 | 0.450 | native_similarity | final_rank_score | -23.5083 | -0.786629 | 13 | 3 | Pose |
| OSA_Lib_399 [H]O[C@]1(C)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 |
0.798 | 0.994 | 0.433 | native_similarity | final_rank_score | -21.7622 | -0.73055 | 12 | 1 | Pose |
| OSA_Lib_398 [H]O[C@]1(CC(=O)OCC)C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.9567 | -0.68996 | 13 | 3 | Pose |
| OSA_Lib_395 [H]OCC[C@]1(O[H])C[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 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -18.4878 | -0.690875 | 14 | 4 | Pose |
| OSA_Lib_394 [H]OCC[C@]1(O[H])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 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -18.8624 | -0.674609 | 14 | 3 | Pose |