2 compounds in matrix
6 best compound-target hits listed
6 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 | T01 | T02 | T04 | T11 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| Z1213651839 | 0.913 | 0.823 | 4 | 0.81 | 0.91 | 0.80 | 0.77 | ||
| Z1213651839 | 0.802 | 0.798 | 2 | 0.79 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213651839 | T11 native IFP available |
T11 selection_import_t11 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -28.0575 | -0.792109 | 16 | 6 | Pose |
| Z1213651839 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -25.6514 | -0.771676 | 16 | 5 | Pose |
| Z1213651839 | T04 native IFP available |
T04 selection_import_t04 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -22.9043 | -0.67595 | 14 | 4 | Pose |
| Z1213651839 | T17 native IFP available |
T17 selection_import_t17 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -20.5309 | -0.623204 | 21 | 7 | Pose |
| Z1213651839 | T02 native IFP available |
T02 selection_import_t02 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -22.721 | -0.778306 | 18 | 6 | Pose |
| Z1213651839 | T19 native IFP available |
T19 selection_import_t19 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -28.7592 | -0.867928 | 22 | 6 | Pose |