2 compounds in matrix
2 best compound-target hits listed
2 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 | T07 | T14 |
|---|---|---|---|---|---|
|
Z1255449978
[H]Oc1ccc([C@H](CN([H])C)O[H])cc1O[H]
|
0.863 | 0.863 | 1 | 0.86 | |
|
Z1255449978
[H]Oc1ccc([C@H](C[N+]([H])([H])C)O[H])cc1O[H]
|
0.755 | 0.755 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1255449978 [H]Oc1ccc([C@H](CN([H])C)O[H])cc1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -28.6021 | -2.53145 | 10 | 11 | Pose |
| Z1255449978 [H]Oc1ccc([C@H](C[N+]([H])([H])C)O[H])cc1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -17.7901 | -1.76934 | 11 | 6 | Pose |