1 compounds in matrix
3 best compound-target hits listed
3 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 | T15 | T16 |
|---|---|---|---|---|---|---|
|
OSA_Lib_314
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.823 | 0.808 | 3 | 0.82 | 0.81 | 0.80 |
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_314 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.4826 | -0.576964 | 19 | 0 | Pose |
| OSA_Lib_314 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -18.8091 | -0.481418 | 21 | 0 | Pose |
| OSA_Lib_314 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -16.9511 | -0.465833 | 16 | 1 | Pose |