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 | T11 | T20 |
|---|---|---|---|---|---|
|
Z26825047
[H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1
|
0.850 | 0.831 | 2 | 0.85 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z26825047 [H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -17.1952 | -0.761991 | 13 | 6 | Pose |
| Z26825047 [H]N(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nnc(CC)s1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -29.4755 | -0.613105 | 13 | 6 | Pose |