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 | T05 | T12 | T14 |
|---|---|---|---|---|---|---|
|
Z19656164
[H]N(C(=O)CSc1nnnn1-c1ccccc1)c1cc(C)on1
|
0.917 | 0.844 | 3 | 0.83 | 0.92 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19656164 [H]N(C(=O)CSc1nnnn1-c1ccccc1)c1cc(C)on1 |
T12 native IFP available |
T12 selection_import_t12 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -31.7001 | -1.35116 | 14 | 12 | Pose |
| Z19656164 [H]N(C(=O)CSc1nnnn1-c1ccccc1)c1cc(C)on1 |
T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -25.5758 | -1.35233 | 14 | 7 | Pose |
| Z19656164 [H]N(C(=O)CSc1nnnn1-c1ccccc1)c1cc(C)on1 |
T14 native IFP available |
T14 selection_import_t14 |
0.781 | 1.000 | 0.376 | native_similarity | final_rank_score | -23.5826 | -1.00537 | 10 | 6 | Pose |