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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49559949 [H]N(/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl)c1nc2ccccc2s1 |
T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -26.0417 | -1.21995 | 14 | 6 | Pose |
| Z49559949 [H]n1/c(=N/N=C\c2c(C)nn(-c3ccccc3Cl)c2Cl)sc2ccccc21 |
T09 native IFP available |
T09 selection_import_t09 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -24.548 | -0.988033 | 12 | 5 | Pose |
| Z49559949 [H]n1/c(=N/N=C\c2c(C)nn(-c3ccccc3Cl)c2Cl)sc2ccccc21 |
T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -33.8105 | -1.19434 | 19 | 4 | Pose |