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 | T01 | T14 |
|---|---|---|---|---|---|
|
Z2217007926
[H]n1c(-c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2c(=O)n(CCC)c(=O)n([H])c21
|
0.816 | 0.815 | 2 | 0.82 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2217007926 [H]n1c(-c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2c(=O)n(CCC)c(=O)n([H])c21 |
T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -23.4455 | -0.73703 | 17 | 6 | Pose |
| Z2217007926 [H]n1c(-c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2c(=O)n(CCC)c(=O)n([H])c21 |
T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -23.7727 | -0.619753 | 14 | 8 | Pose |