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 | T01 | T02 | T03 |
|---|---|---|---|---|---|---|
|
Z31238035
[H]N([H])C(=O)C1CCN(c2nc(C)nc3scc(-c4cccs4)c23)CC1
|
0.830 | 0.827 | 3 | 0.83 | 0.83 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31238035 [H]N([H])C(=O)C1CCN(c2nc(C)nc3scc(-c4cccs4)c23)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -27.1663 | -1.10525 | 17 | 4 | Pose |
| Z31238035 [H]N([H])C(=O)C1CCN(c2nc(C)nc3scc(-c4cccs4)c23)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -25.7907 | -1.1079 | 16 | 3 | Pose |
| Z31238035 [H]N([H])C(=O)C1CCN(c2nc(C)nc3scc(-c4cccs4)c23)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -25.8001 | -1.1019 | 16 | 3 | Pose |