2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z68347375 [H]Oc1ccccc1C(=O)N([H])N([H])C(=O)c1cc(-c2ccncc2)nc2ccccc12 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -31.929 | -1.02991 | 16 | 9 | Pose |
| Z68347375 [H]N(C(=O)c1cc(-c2ccncc2)nc2ccccc12)N([H])/C(O)=C1\C=CC=CC1=O |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.7173 | -0.957515 | 18 | 5 | Pose |
| Z68347375 [H]N(C(=O)c1cc(-c2ccncc2)nc2ccccc12)N([H])/C(O)=C1\C=CC=CC1=O |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -33.4569 | -1.11831 | 22 | 8 | Pose |