3 compounds in matrix
4 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 | T03 | T15 | T16 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_228
[H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.841 | 0.841 | 1 | 0.84 | |||
|
OSA_Lib_228
[H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.830 | 0.816 | 2 | 0.83 | 0.80 | ||
|
OSA_Lib_228
[H][N+]1(C)CCN(CCC[N@@+]2([H])CC[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.815 | 0.815 | 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_228 [H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.841 | 0.968 | 0.605 | native_similarity | final_rank_score | -13.641 | -0.591258 | 17 | 1 | Pose |
| OSA_Lib_228 [H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.830 | 0.976 | 0.559 | native_similarity | final_rank_score | -14.2293 | -0.52339 | 16 | 2 | Pose |
| OSA_Lib_228 [H][N+]1(C)CCN(CCC[N@@+]2([H])CC[C@@]3(N(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.815 | 0.971 | 0.526 | native_similarity | final_rank_score | -25.5571 | -0.790681 | 20 | 1 | Pose |
| OSA_Lib_228 [H][N+]1(C)CCN(CCC[N@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.802 | 0.938 | 0.550 | native_similarity | final_rank_score | -14.1905 | -0.486891 | 15 | 0 | Pose |