2 compounds in matrix
2 best compound-target hits listed
2 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 | T15 | T16 |
|---|---|---|---|---|---|
|
OSA_Lib_62
[H][N+]1([C@]23CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCCC1
|
0.813 | 0.813 | 1 | 0.81 | |
|
OSA_Lib_62
[H][N@@+]1(CC(=O)OCC)CC[C@@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.797 | 0.797 | 1 | 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_62 [H][N+]1([C@]23CC[N@@+]([H])(CC(=O)OCC)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -17.81 | -0.501307 | 14 | 1 | Pose |
| OSA_Lib_62 [H][N@@+]1(CC(=O)OCC)CC[C@@]2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.797 | 0.992 | 0.437 | native_similarity | final_rank_score | -19.559 | -0.560889 | 14 | 1 | Pose |