2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -22.5153 | -0.581732 | 13 | 3 | Pose |
| Z46080225 N#CC(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)/C(O)=N/c1cccc2ncccc12 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -33.5716 | -0.905641 | 14 | 6 | Pose |
| Z46080225 N#CC(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)/C(O)=N/c1cccc2ncccc12 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -19.4619 | -0.570739 | 14 | 1 | Pose |
| Z46080225 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc2ncccc12 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.3571 | -0.929433 | 17 | 2 | Pose |