2 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44831560 [H]N(/N=C(\C)c1ccco1)c1cccc(/C(O)=N/N=C(/C)c2ccco2)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -18.3501 | -0.962549 | 16 | 3 | Pose |
| Z44831560 [H]N(/N=C(\C)c1ccco1)C(=O)c1cccc(N([H])/N=C(/C)c2ccco2)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -19.5371 | -1.00762 | 17 | 13 | Pose |
| Z44831560 [H]N(/N=C(\C)c1ccco1)c1cccc(/C(O)=N/N=C(/C)c2ccco2)c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -33.6145 | -1.2202 | 14 | 9 | Pose |
| Z44831560 [H]N(/N=C(\C)c1ccco1)C(=O)c1cccc(N([H])/N=C(/C)c2ccco2)c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -27.3019 | -1.10642 | 11 | 10 | Pose |
| Z44831560 [H]N(/N=C(\C)c1ccco1)C(=O)c1cccc(N([H])/N=C(/C)c2ccco2)c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -18.0753 | -0.851423 | 14 | 7 | Pose |