2 compounds in matrix
2 best compound-target hits listed
2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27056998 [H]N(C(C)=O)c1ccc(-c2csc(/N=C(\O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -23.3699 | -0.466072 | 11 | 5 | Pose |
| Z27056998 [H]N(C(C)=O)c1ccc(-c2csc(N([H])C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -20.3656 | -0.585577 | 13 | 2 | Pose |