2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28139254 [H]N(C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1ccc(OC)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -15.7348 | -0.616815 | 15 | 3 | Pose |
| Z28139254 [H]N(C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1ccc(OC)cc1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.687 | 1.000 | 0.104 | native_similarity | final_rank_score | -24.1099 | -0.815393 | 19 | 1 | Pose |