2 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 | T21 |
|---|---|---|---|---|---|---|
|
Z1069312128
[H]OC[C@H](Cc1cn([H])c2ccccc12)[N+]([H])([H])[H]
|
0.926 | 0.926 | 1 | 0.93 | ||
|
Z1069312128
[H]OC[C@@H](Cc1cn([H])c2ccccc12)N([H])[H]
|
0.824 | 0.797 | 2 | 0.82 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1069312128 [H]OC[C@H](Cc1cn([H])c2ccccc12)[N+]([H])([H])[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -22.5514 | -1.62623 | 16 | 7 | Pose |
| Z1069312128 [H]OC[C@@H](Cc1cn([H])c2ccccc12)N([H])[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -18.9191 | -1.45539 | 11 | 7 | Pose |
| Z1069312128 [H]OC[C@@H](Cc1cn([H])c2ccccc12)N([H])[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -19.5285 | -1.68918 | 12 | 7 | Pose |