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 | T04 | T07 | T08 | T14 | T18 |
|---|---|---|---|---|---|---|---|---|
|
Z57781571
[H]Oc1ccc(/C=N\N=c2/sc(N([H])C(C)=O)c(-c3ccc(C)cc3)n2[H])cc1
|
0.875 | 0.821 | 5 | 0.82 | 0.87 | 0.85 | 0.78 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57781571 [H]Oc1ccc(/C=N\N=c2/sc(N([H])C(C)=O)c(-c3ccc(C)cc3)n2[H])cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -28.6007 | -1.199 | 17 | 6 | Pose |
| Z57781571 [H]Oc1ccc(/C=N\N=c2/sc(N([H])C(C)=O)c(-c3ccc(C)cc3)n2[H])cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -31.7101 | -1.21926 | 12 | 7 | Pose |
| Z57781571 [H]Oc1ccc(/C=N\N=c2/sc(N([H])C(C)=O)c(-c3ccc(C)cc3)n2[H])cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -20.9222 | -0.929712 | 13 | 3 | Pose |
| Z57781571 [H]Oc1ccc(/C=N\N=c2/sc(N([H])C(C)=O)c(-c3ccc(C)cc3)n2[H])cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -21.5818 | -0.875522 | 15 | 6 | Pose |
| Z57781571 [H]Oc1ccc(/C=N\N=c2/sc(N([H])C(C)=O)c(-c3ccc(C)cc3)n2[H])cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.0438 | -0.871034 | 14 | 5 | Pose |