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 | T12 |
|---|---|---|---|---|
|
Z184977544
[H]Oc1cc(C)ccc1N([H])C(=O)CCn1c(=O)n([H])c(=O)c2ccccc21
|
0.916 | 0.916 | 1 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z184977544 [H]Oc1cc(C)ccc1N([H])C(=O)CCn1c(=O)n([H])c(=O)c2ccccc21 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.916 | 1.000 | 0.760 | native_similarity | final_rank_score | -24.9518 | -1.10561 | 20 | 10 | Pose |