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 | T01 | T04 | T06 | T09 | T18 |
|---|---|---|---|---|---|---|---|---|
| Z19650505 | 0.851 | 0.813 | 5 | 0.83 | 0.81 | 0.85 | 0.81 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19650505 | T06 native IFP available |
T06 selection_import_t06 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -22.0873 | -0.983193 | 17 | 3 | Pose |
| Z19650505 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -24.6906 | -1.19068 | 14 | 3 | Pose |
| Z19650505 | T04 native IFP available |
T04 selection_import_t04 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -22.8285 | -1.06452 | 12 | 1 | Pose |
| Z19650505 | T09 native IFP available |
T09 selection_import_t09 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -25.3729 | -1.1206 | 16 | 3 | Pose |
| Z19650505 | T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -18.4415 | -0.934744 | 12 | 3 | Pose |