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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46080221 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1)c1cccc2ncccc12 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -23.9977 | -0.929235 | 14 | 6 | Pose |
| Z46080221 [H]N(C(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1)c1cccc2ncccc12 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -19.4563 | -0.656543 | 13 | 4 | Pose |
| Z46080221 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1)c1cccc2ncccc12 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -32.1713 | -1.07216 | 14 | 4 | Pose |
| Z46080221 [H]N(C(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1)c1cccc2ncccc12 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.795 | 1.000 | 0.416 | native_similarity | final_rank_score | -23.0122 | -0.789348 | 10 | 4 | Pose |