5 compounds in matrix
7 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 | T14 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_252
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CC[N@@+]4([H])CCc5ccccc5C4)C2)[C@@H](c2ccccc2)C3)CCCC1
|
0.935 | 0.888 | 2 | 0.84 | 0.94 | |||||
|
OSA_Lib_252
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(CCN4CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.850 | 0.850 | 1 | 0.85 | ||||||
|
OSA_Lib_252
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(CC[N@+]4([H])CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.815 | 0.800 | 2 | 0.78 | 0.82 | |||||
|
OSA_Lib_252
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(CC[N@+]4([H])CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.802 | 0.802 | 1 | 0.80 | ||||||
|
OSA_Lib_252
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CC[N@+]4([H])CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1
|
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_252 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CC[N@@+]4([H])CCc5ccccc5C4)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.935 | 0.983 | 0.846 | native_similarity | final_rank_score | -15.2934 | -0.420428 | 13 | 3 | Pose |
| OSA_Lib_252 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(CCN4CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -26.6531 | -0.654429 | 20 | 1 | Pose |
| OSA_Lib_252 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CC[N@@+]4([H])CCc5ccccc5C4)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -20.0734 | -0.543824 | 17 | 0 | Pose |
| OSA_Lib_252 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(CC[N@+]4([H])CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.815 | 0.976 | 0.516 | native_similarity | final_rank_score | -19.136 | -0.486466 | 11 | 1 | Pose |
| OSA_Lib_252 [H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(CC[N@+]4([H])CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -22.9155 | -0.733067 | 19 | 0 | Pose |
| OSA_Lib_252 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(CC[N@+]4([H])CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.785 | 0.978 | 0.425 | native_similarity | final_rank_score | -17.662 | -0.569699 | 15 | 2 | Pose |
| OSA_Lib_252 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CC[N@+]4([H])CCc5ccccc5C4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -15.2154 | -0.430251 | 14 | 1 | Pose |