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 | T07 | T09 | T11 |
|---|---|---|---|---|---|---|
|
TC287
[H]Oc1ccc(CCn2cc(C[N+]([H])([H])[H])nn2)c(O[H])c1
|
0.859 | 0.850 | 3 | 0.86 | 0.84 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC287 [H]Oc1ccc(CCn2cc(C[N+]([H])([H])[H])nn2)c(O[H])c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -28.0856 | -1.90731 | 14 | 6 | Pose |
| TC287 [H]Oc1ccc(CCn2cc(C[N+]([H])([H])[H])nn2)c(O[H])c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -21.5215 | -1.3437 | 13 | 3 | Pose |
| TC287 [H]Oc1ccc(CCn2cc(C[N+]([H])([H])[H])nn2)c(O[H])c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -23.9391 | -1.65348 | 15 | 9 | Pose |