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 | T17 | T22 |
|---|---|---|---|---|---|
|
Z31082948
c1ccc(-c2csc3ncnc(Sc4nnc5ccccn45)c23)cc1
|
0.803 | 0.782 | 2 | 0.76 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31082948 c1ccc(-c2csc3ncnc(Sc4nnc5ccccn45)c23)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -31.9393 | -1.20578 | 17 | 6 | Pose |
| Z31082948 c1ccc(-c2csc3ncnc(Sc4nnc5ccccn45)c23)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -24.0576 | -0.894665 | 15 | 3 | Pose |