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 | T02 | T18 |
|---|---|---|---|---|---|
|
Z31996173
[H]N([H])C(=O)c1ccc(N([H])C(=O)CN([H])C(=O)c2sc3ccccc3c2Cl)cc1
|
0.851 | 0.804 | 2 | 0.85 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31996173 [H]N([H])C(=O)c1ccc(N([H])C(=O)CN([H])C(=O)c2sc3ccccc3c2Cl)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -23.3887 | -1.07337 | 15 | 9 | Pose |
| Z31996173 [H]N([H])C(=O)c1ccc(N([H])C(=O)CN([H])C(=O)c2sc3ccccc3c2Cl)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -16.0122 | -0.800128 | 13 | 5 | Pose |