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 | T03 | T13 | T18 |
|---|---|---|---|---|---|---|
|
Z1954804578
[H]N([H])c1ccc(S(=O)(=O)/N=c2/nccc(C)n2[H])cc1
|
0.925 | 0.811 | 3 | 0.75 | 0.93 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1954804578 [H]N([H])c1ccc(S(=O)(=O)/N=c2/nccc(C)n2[H])cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -27.2411 | -1.62214 | 17 | 13 | Pose |
| Z1954804578 [H]N([H])c1ccc(S(=O)(=O)/N=c2/nccc(C)n2[H])cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -21.1577 | -1.18962 | 13 | 5 | Pose |
| Z1954804578 [H]N([H])c1ccc(S(=O)(=O)/N=c2/nccc(C)n2[H])cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -27.2496 | -1.48613 | 11 | 8 | Pose |