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 | T08 | T10 | T21 |
|---|---|---|---|---|---|---|
|
Z49907521
[H]Oc1cc(/C=N/n2cc(-c3ccccc3)n([H])c2=S)ccc1OC
|
0.890 | 0.853 | 3 | 0.83 | 0.89 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49907521 [H]Oc1cc(/C=N/n2cc(-c3ccccc3)n([H])c2=S)ccc1OC |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -20.679 | -1.02243 | 14 | 7 | Pose |
| Z49907521 [H]Oc1cc(/C=N/n2cc(-c3ccccc3)n([H])c2=S)ccc1OC |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -16.7039 | -0.836118 | 12 | 6 | Pose |
| Z49907521 [H]Oc1cc(/C=N/n2cc(-c3ccccc3)n([H])c2=S)ccc1OC |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -29.331 | -1.41826 | 16 | 5 | Pose |