3 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 | T03 | T15 | T16 |
|---|---|---|---|---|---|---|
|
OSA_Lib_69
[H][N+]1([C@@]23CC[N@@+]([H])(CC(=O)O)[C@@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCCC1
|
0.824 | 0.824 | 1 | 0.82 | ||
|
OSA_Lib_69
[H][N+]1([C@]23CCN(CC(=O)O)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCCC1
|
0.807 | 0.807 | 1 | 0.81 | ||
|
OSA_Lib_69
[H][N@@+]1(CC(=O)O)CC[C@]2(N3CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.774 | 0.774 | 1 | 0.77 |
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_69 [H][N+]1([C@@]23CC[N@@+]([H])(CC(=O)O)[C@@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -22.1458 | -0.597426 | 17 | 0 | Pose |
| OSA_Lib_69 [H][N+]1([C@]23CCN(CC(=O)O)[C@H]([C@@H](c4ccc(Cl)cc4)C2)[C@H](c2ccc(Cl)cc2)C3)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -18.896 | -0.59589 | 13 | 2 | Pose |
| OSA_Lib_69 [H][N@@+]1(CC(=O)O)CC[C@]2(N3CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.0877 | -0.613351 | 14 | 1 | Pose |