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 | T04 | T14 | T18 |
|---|---|---|---|---|---|---|
|
Z19652710
[H]N(C(=O)CSc1nc2ccccc2s1)c1cc(C)on1
|
0.834 | 0.784 | 3 | 0.83 | 0.76 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19652710 [H]N(C(=O)CSc1nc2ccccc2s1)c1cc(C)on1 |
T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -26.1579 | -1.30437 | 11 | 3 | Pose |
| Z19652710 [H]N(C(=O)CSc1nc2ccccc2s1)c1cc(C)on1 |
T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -19.5522 | -1.03568 | 11 | 4 | Pose |
| Z19652710 [H]N(C(=O)CSc1nc2ccccc2s1)c1cc(C)on1 |
T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -21.111 | -1.09846 | 11 | 5 | Pose |