5 compounds in matrix
5 best compound-target hits listed
5 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 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_241
[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)CCCCC1
|
0.838 | 0.838 | 1 | 0.84 | ||||
|
OSA_Lib_241
[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)CCCCC1
|
0.834 | 0.834 | 1 | 0.83 | ||||
|
OSA_Lib_241
[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)CCCCC1
|
0.824 | 0.824 | 1 | 0.82 | ||||
|
OSA_Lib_241
[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)CCCCC1
|
0.821 | 0.821 | 1 | 0.82 | ||||
|
OSA_Lib_241
[H][N+]1(CCC[N@+]2([H])CC[C@]3(N4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCCC1
|
0.818 | 0.818 | 1 | 0.82 |
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_241 [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)CCCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -25.3389 | -0.698908 | 21 | 1 | Pose |
| OSA_Lib_241 [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)CCCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -17.7004 | -0.633841 | 20 | 0 | Pose |
| OSA_Lib_241 [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)CCCCC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -13.2098 | -0.413389 | 12 | 1 | Pose |
| OSA_Lib_241 [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)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.821 | 0.976 | 0.534 | native_similarity | final_rank_score | -12.2708 | -0.530567 | 16 | 1 | Pose |
| OSA_Lib_241 [H][N+]1(CCC[N@+]2([H])CC[C@]3(N4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.818 | 0.989 | 0.498 | native_similarity | final_rank_score | -13.9418 | -0.490743 | 16 | 1 | Pose |