1 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 | T07 | T20 |
|---|---|---|---|---|---|---|
|
TC345
[H]Oc1ccc(Cc2nnc(C[N+]([H])([H])[H])o2)c(O[H])c1
|
0.904 | 0.868 | 3 | 0.83 | 0.87 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC345 [H]Oc1ccc(Cc2nnc(C[N+]([H])([H])[H])o2)c(O[H])c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -19.2163 | -1.26392 | 10 | 5 | Pose |
| TC345 [H]Oc1ccc(Cc2nnc(C[N+]([H])([H])[H])o2)c(O[H])c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -26.8232 | -1.86747 | 12 | 10 | Pose |
| TC345 [H]Oc1ccc(Cc2nnc(C[N+]([H])([H])[H])o2)c(O[H])c1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -27.7645 | -1.92853 | 11 | 4 | Pose |