2 compounds in matrix
6 best compound-target hits listed
6 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC409 [H]O[C@H](c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1)c1cccs1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -28.7405 | -1.14367 | 15 | 3 | Pose |
| TC409 [H]O[C@@H](c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1)c1cccs1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -23.9222 | -0.937238 | 18 | 2 | Pose |
| TC409 [H]O[C@H](c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1)c1cccs1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -20.0097 | -0.991176 | 13 | 7 | Pose |
| TC409 [H]O[C@@H](c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1)c1cccs1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -28.6167 | -1.09214 | 17 | 6 | Pose |
| TC409 [H]O[C@H](c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1)c1cccs1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -21.4225 | -0.940522 | 10 | 3 | Pose |
| TC409 [H]O[C@@H](c1cn(Cc2cn([H])c3nc(N([H])C4CC4)ccc23)nn1)c1cccs1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -18.4969 | -0.837071 | 14 | 1 | Pose |