17 compounds in matrix
20 best compound-target hits listed
7 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 | T09 | T11 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
|
0.852 | 0.803 | 2 | 0.75 | 0.85 | |||||
|
OSA_Lib_374
Cc1ccc(S(=O)(=O)N2CC[C@]3(N4CCOCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)cc1
|
0.824 | 0.824 | 1 | 0.82 | ||||||
|
OSA_Lib_371
[H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
|
0.824 | 0.824 | 1 | 0.82 | ||||||
|
OSA_Lib_374
Cc1ccc(S(=O)(=O)N2CC[C@]3(N4CCOCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)cc1
|
0.810 | 0.810 | 1 | 0.81 | ||||||
|
OSA_Lib_374
[H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCOCC1
|
0.807 | 0.807 | 1 | 0.81 | ||||||
|
OSA_Lib_378
[H][N+](C)(C)[C@]12CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
|
0.805 | 0.793 | 2 | 0.78 | 0.80 | |||||
|
OSA_Lib_371
[H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2
|
0.803 | 0.803 | 1 | 0.80 | ||||||
|
OSA_Lib_370
[H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.803 | 0.794 | 2 | 0.79 | 0.80 | |||||
|
OSA_Lib_37
[H][N+]1([C@]23C[C@H](OC(=O)c4ccncc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1
|
0.801 | 0.801 | 1 | 0.80 | ||||||
|
OSA_Lib_372
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
|
0.799 | 0.799 | 1 | 0.80 | ||||||
|
OSA_Lib_376
[H]OCC[N@+]1([H])CC[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_376
[H]OCC[N@+]1([H])CC[C@]2(N(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.790 | 0.790 | 1 | 0.79 | ||||||
|
OSA_Lib_371
CN(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2
|
0.789 | 0.789 | 1 | 0.79 | ||||||
|
OSA_Lib_370
[H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.785 | 0.785 | 1 | 0.79 | ||||||
|
OSA_Lib_377
[H][N+]1([C@]23CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.782 | 0.782 | 1 | 0.78 | ||||||
|
OSA_Lib_379
[H][N+]1([H])CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.780 | 0.780 | 1 | 0.78 | ||||||
|
OSA_Lib_379
[H]N1CC[C@]2([N+]3([H])CCCCC3)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_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -17.6031 | -0.3938 | 15 | 0 | Pose |
| OSA_Lib_374 Cc1ccc(S(=O)(=O)N2CC[C@]3(N4CCOCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -18.4385 | -0.549501 | 16 | 0 | Pose |
| OSA_Lib_371 [H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -14.6388 | -0.353907 | 12 | 1 | Pose |
| OSA_Lib_374 Cc1ccc(S(=O)(=O)N2CC[C@]3(N4CCOCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -19.1898 | -0.570791 | 14 | 2 | Pose |
| OSA_Lib_374 [H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCOCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -17.3032 | -0.527309 | 13 | 0 | Pose |
| OSA_Lib_378 [H][N+](C)(C)[C@]12CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.805 | 0.996 | 0.450 | native_similarity | final_rank_score | -16.3324 | -0.556275 | 13 | 1 | Pose |
| OSA_Lib_370 [H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -18.8965 | -0.519651 | 14 | 1 | Pose |
| OSA_Lib_371 [H][N+](C)(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -15.9889 | -0.463337 | 14 | 1 | Pose |
| OSA_Lib_37 [H][N+]1([C@]23C[C@H](OC(=O)c4ccncc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -7.68424 | -0.396174 | 8 | 1 | Pose |
| OSA_Lib_372 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -17.6269 | -0.579164 | 15 | 0 | Pose |
| OSA_Lib_376 [H]OCC[N@+]1([H])CC[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 | -18.6025 | -0.690455 | 13 | 2 | Pose |
| OSA_Lib_376 [H]OCC[N@+]1([H])CC[C@]2(N(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.790 | 0.987 | 0.425 | native_similarity | final_rank_score | -16.1979 | -0.651911 | 15 | 2 | Pose |
| OSA_Lib_371 CN(C)[C@]12CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -19.7157 | -0.55363 | 15 | 0 | Pose |
| OSA_Lib_370 [H][N+]1([C@@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -13.636 | -0.387621 | 10 | 1 | Pose |
| OSA_Lib_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -20.7679 | -0.589374 | 18 | 0 | Pose |
| OSA_Lib_377 [H][N+]1([C@]23CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -16.1259 | -0.468958 | 14 | 0 | Pose |
| OSA_Lib_378 [H][N+](C)(C)[C@]12CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -20.1556 | -0.681769 | 12 | 3 | Pose |
| OSA_Lib_379 [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 dockmulti_91311c650f2e_T15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -19.4926 | -0.689776 | 12 | 1 | Pose |
| OSA_Lib_379 [H]N1CC[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 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -19.0574 | -0.675432 | 13 | 1 | Pose |
| OSA_Lib_370 [H][N+]1([C@]23CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.754 | 1.000 | 0.298 | native_similarity | final_rank_score | -20.3075 | -0.545869 | 11 | 1 | Pose |