1 compounds in matrix
5 best compound-target hits listed
5 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 | T03 | T04 | T06 | T08 | T12 |
|---|---|---|---|---|---|---|---|---|
| Z19656583 | 0.891 | 0.838 | 5 | 0.86 | 0.85 | 0.80 | 0.80 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19656583 | T12 native IFP available |
T12 selection_import_t12 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -25.3241 | -1.00704 | 17 | 14 | Pose |
| Z19656583 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -23.3532 | -0.986616 | 18 | 3 | Pose |
| Z19656583 | T04 native IFP available |
T04 selection_import_t04 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -20.8782 | -0.856086 | 15 | 2 | Pose |
| Z19656583 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.6709 | -0.870183 | 17 | 2 | Pose |
| Z19656583 | T08 native IFP available |
T08 selection_import_t08 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -32.502 | -1.09557 | 13 | 6 | Pose |