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 | T04 | T12 |
|---|---|---|---|---|---|
|
Z56802793
[H]n1nc(CSc2nc3ccccc3s2)n(C)c1=S
|
0.917 | 0.842 | 2 | 0.77 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56802793 [H]n1nc(CSc2nc3ccccc3s2)n(C)c1=S |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.917 | 1.000 | 0.764 | native_similarity | final_rank_score | -20.4399 | -1.29271 | 16 | 6 | Pose |
| Z56802793 [H]n1nc(CSc2nc3ccccc3s2)n(C)c1=S |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -23.8647 | -1.38109 | 9 | 1 | Pose |