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 | T11 | T18 | T20 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_60
[H][N+]1(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
|
0.824 | 0.824 | 1 | 0.82 | |||
|
OSA_Lib_60
[H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.815 | 0.815 | 1 | 0.82 | |||
|
OSA_Lib_60
[H][N+]1(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1
|
0.813 | 0.810 | 2 | 0.81 | 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_60 [H][N+]1(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -18.2316 | -0.459371 | 11 | 2 | Pose |
| OSA_Lib_60 [H][N+]1(C)CCN(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -19.7348 | -0.629818 | 15 | 1 | Pose |
| OSA_Lib_60 [H][N+]1(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.813 | 1.000 | 0.467 | native_similarity | final_rank_score | -16.0679 | -0.431045 | 12 | 0 | Pose |
| OSA_Lib_60 [H][N+]1(CC(=O)N2CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CCN(C)CC1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -20.1815 | -0.552673 | 11 | 2 | Pose |