3 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56831105 [H]n1nc(-c2ccc(Cl)cc2)n(/N=C/C=C\c2ccco2)c1=S |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -19.7284 | -0.842715 | 18 | 5 | Pose |
| Z56831105 [H]n1nc(-c2ccc(Cl)cc2)n(/N=C\C=C/c2ccco2)c1=S |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -28.2098 | -1.26904 | 17 | 5 | Pose |
| Z56831105 S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccco1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -29.6426 | -1.32139 | 18 | 2 | Pose |