2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC408 [H]O[C@@H](c1ccccn1)c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -29.0088 | -1.00589 | 16 | 9 | Pose |
| TC408 [H]O[C@@H](c1ccccn1)c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -32.0384 | -1.0895 | 13 | 4 | Pose |
| TC408 [H]O[C@@H](c1ccccn1)c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -26.0279 | -0.89324 | 18 | 2 | Pose |
| TC408 [H]O[C@H](c1ccccn1)c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -28.3968 | -0.923686 | 15 | 3 | Pose |