1 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.
| Compound | Best | Mean | Targets | T19 | T20 |
|---|---|---|---|---|---|
|
Z57454283
[H]OCCOCCN([H])c1cc(CCC)c(C#N)c2nc3ccccc3n12
|
0.929 | 0.827 | 2 | 0.73 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57454283 [H]OCCOCCN([H])c1cc(CCC)c(C#N)c2nc3ccccc3n12 |
T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -16.9621 | -0.769248 | 11 | 7 | Pose |
| Z57454283 [H]OCCOCCN([H])c1cc(CCC)c(C#N)c2nc3ccccc3n12 |
T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -28.2707 | -1.26025 | 18 | 9 | Pose |