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 | T01 | T02 | T03 | T11 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_226
[H][N+]1(CCCN2CC[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
|
0.845 | 0.840 | 2 | 0.83 | 0.85 | |||||
|
OSA_Lib_226
[H][N+]1(CCC[N@+]2([H])CC[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
|
0.845 | 0.845 | 1 | 0.84 | ||||||
|
OSA_Lib_226
[H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.835 | 0.835 | 1 | 0.83 | ||||||
|
OSA_Lib_226
[H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.821 | 0.810 | 2 | 0.82 | 0.80 | |||||
|
OSA_Lib_226
[H][N+]1([C@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
|
0.809 | 0.809 | 1 | 0.81 |
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_226 [H][N+]1(CCCN2CC[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -20.9738 | -0.727994 | 17 | 2 | Pose |
| OSA_Lib_226 [H][N+]1(CCC[N@+]2([H])CC[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -21.6309 | -0.739617 | 21 | 1 | Pose |
| OSA_Lib_226 [H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]4([H])CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -19.5311 | -0.606439 | 21 | 2 | Pose |
| OSA_Lib_226 [H][N+]1(CCCN2CC[C@@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -25.5294 | -0.760049 | 20 | 1 | Pose |
| OSA_Lib_226 [H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -23.1821 | -0.68048 | 18 | 2 | Pose |
| OSA_Lib_226 [H][N+]1([C@]23CC[N@+]([H])(CCCN4CCN(C)CC4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.5686 | -0.784897 | 15 | 3 | Pose |
| OSA_Lib_226 [H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]4([H])CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -17.0274 | -0.713993 | 15 | 3 | Pose |