2 compounds in matrix
3 best compound-target hits listed
3 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| CKP-39 [H]N([H])c1ccc2c(c1)ncn2Cc1ccc2ccccc2c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -26.0093 | -1.2555 | 11 | 2 | Pose |
| CKP-39 [H]N([H])c1ccc2c(c1)[n+]([H])cn2Cc1ccc2ccccc2c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -29.8942 | -1.45619 | 13 | 6 | Pose |
| CKP-39 [H]N([H])c1ccc2c(c1)ncn2Cc1ccc2ccccc2c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -20.1775 | -0.979973 | 13 | 2 | Pose |