1 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.
| Compound | Best | Mean | Targets | T07 | T19 |
|---|---|---|---|---|---|
|
Z49605089
[H]OCc1cnc(C)c(O)c1/C=N\N([H])C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
|
0.875 | 0.794 | 2 | 0.87 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49605089 [H]OCc1cnc(C)c(O)c1/C=N\N([H])C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -25.7728 | -0.999909 | 12 | 11 | Pose |
| Z49605089 [H]OCc1cnc(C)c(O)c1/C=N\N([H])C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -20.6764 | -0.774686 | 16 | 9 | Pose |