1 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.
| Compound | Best | Mean | Targets | T04 | T14 | T18 |
|---|---|---|---|---|---|---|
|
Z57781571
[H]Oc1ccc(/C=N\N=c2/sc(N([H])C(C)=O)c(-c3ccc(C)cc3)n2[H])cc1
|
0.821 | 0.794 | 3 | 0.82 | 0.78 | 0.78 |
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 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_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 dockmulti_91311c650f2e_T14 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -19.3448 | -0.812789 | 15 | 5 | 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 dockmulti_91311c650f2e_T18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -13.7114 | -0.686684 | 13 | 4 | Pose |