1 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 | T06 | T07 |
|---|---|---|---|---|---|
|
Z56835260
[H]N([C@@H]1CCCC[C@H]1Oc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
|
0.833 | 0.817 | 2 | 0.80 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56835260 [H]N([C@@H]1CCCC[C@H]1Oc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -20.5132 | -0.993048 | 12 | 2 | Pose |
| Z56835260 [H]N([C@@H]1CCCC[C@H]1Oc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.916 | -0.893066 | 17 | 0 | Pose |