1 compounds in matrix
1 best compound-target hits listed
1 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 | T16 |
|---|---|---|---|---|
|
OSA_Lib_330
[H]N1CC[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3Cl)[C@H]1[C@H](c1ccccc1Cl)C2
|
0.772 | 0.772 | 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_330 [H]N1CC[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3Cl)[C@H]1[C@H](c1ccccc1Cl)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.772 | 1.000 | 0.350 | native_similarity | final_rank_score | -18.7074 | -0.690521 | 11 | 0 | Pose |