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 | T01 | T06 |
|---|---|---|---|---|---|
|
Z13720629
COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1
|
0.827 | 0.809 | 2 | 0.79 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z13720629 COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1 |
T06 native IFP available |
T06 selection_import_t06 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -19.8337 | -0.923219 | 18 | 2 | Pose |
| Z13720629 COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1 |
T01 native IFP available |
T01 selection_import_t01 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -25.2386 | -1.01848 | 16 | 3 | Pose |