1 compounds in matrix
5 best compound-target hits listed
5 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 | T07 | T08 | T15 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|
|
Z62457426
[H]Oc1ccc(N([H])c2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
|
0.910 | 0.822 | 5 | 0.82 | 0.82 | 0.77 | 0.78 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z62457426 [H]Oc1ccc(N([H])c2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -21.8403 | -0.994174 | 15 | 5 | Pose |
| Z62457426 [H]Oc1ccc(N([H])c2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -32.581 | -1.33785 | 16 | 6 | Pose |
| Z62457426 [H]Oc1ccc(N([H])c2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -35.9171 | -1.4689 | 16 | 6 | Pose |
| Z62457426 [H]Oc1ccc(N([H])c2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -22.8321 | -0.987849 | 15 | 2 | Pose |
| Z62457426 [H]Oc1ccc(N([H])c2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.8615 | -0.975659 | 14 | 1 | Pose |