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_307
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(Cc4ccccn4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.862 | 0.862 | 1 | 0.86 | |
|
OSA_Lib_307
[H][N@@+]1(Cc2ccccn2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccccc2)C1
|
0.789 | 0.789 | 1 | 0.79 |
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_307 [H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(Cc4ccccn4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -19.8223 | -0.636138 | 17 | 1 | Pose |
| OSA_Lib_307 [H][N@@+]1(Cc2ccccn2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -20.2985 | -0.637307 | 18 | 1 | Pose |