4 compounds in matrix
6 best compound-target hits listed
6 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 | T11 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_136
[H][N+]1(C)CCN(CCC[N@+]2([H])C[C@@H]3[C@@H](c4ccccc4)C[C@@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.843 | 0.835 | 2 | 0.83 | 0.84 | ||||
|
OSA_Lib_136
[H][N+]1(CCC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CCN(C)CC1
|
0.834 | 0.821 | 2 | 0.81 | 0.83 | ||||
|
OSA_Lib_136
[H][N+]1(C)CCN(CCC[N@@+]2([H])C[C@H]3[C@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.797 | 0.797 | 1 | 0.80 | |||||
|
OSA_Lib_136
[H][N@@+]1(CCCN2CCN(C)CC2)C[C@H]2[C@H](c3ccccc3)C[C@](N(C)C)(C[C@H]2c2ccccc2)C1
|
0.777 | 0.777 | 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_136 [H][N+]1(C)CCN(CCC[N@+]2([H])C[C@@H]3[C@@H](c4ccccc4)C[C@@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.843 | 0.943 | 0.657 | native_similarity | final_rank_score | -12.7139 | -0.659512 | 20 | 2 | Pose |
| OSA_Lib_136 [H][N+]1(CCC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CCN(C)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.834 | 0.986 | 0.550 | native_similarity | final_rank_score | -18.5114 | -0.52153 | 15 | 0 | Pose |
| OSA_Lib_136 [H][N+]1(C)CCN(CCC[N@+]2([H])C[C@@H]3[C@@H](c4ccccc4)C[C@@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.53 | -0.711846 | 18 | 1 | Pose |
| OSA_Lib_136 [H][N+]1(CCC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CCN(C)CC1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -12.2555 | -0.404637 | 10 | 2 | Pose |
| OSA_Lib_136 [H][N+]1(C)CCN(CCC[N@@+]2([H])C[C@H]3[C@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.797 | 0.988 | 0.441 | native_similarity | final_rank_score | -16.5211 | -0.561529 | 16 | 2 | Pose |
| OSA_Lib_136 [H][N@@+]1(CCCN2CCN(C)CC2)C[C@H]2[C@H](c3ccccc3)C[C@](N(C)C)(C[C@H]2c2ccccc2)C1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -14.5748 | -0.504682 | 13 | 2 | Pose |