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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19222909 [H]n1c(C)c(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -24.2512 | -0.836071 | 19 | 8 | Pose |
| Z19222909 [H]n1c(C)c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -28.609 | -0.912299 | 18 | 1 | Pose |
| Z19222909 [H]n1c(C)c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -26.5051 | -0.909874 | 17 | 1 | Pose |
| Z19222909 [H]n1c(C)c(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc21 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -23.9638 | -0.951389 | 17 | 3 | Pose |