1 compounds in matrix
3 best compound-target hits listed
3 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 | T08 | T14 | T16 |
|---|---|---|---|---|---|---|
| Z1213671382 | 0.832 | 0.771 | 3 | 0.83 | 0.75 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213671382 | T08 native IFP available |
T08 selection_import_t08 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -36.5852 | -1.61886 | 13 | 10 | Pose |
| Z1213671382 | T14 native IFP available |
T14 selection_import_t14 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -18.801 | -0.950285 | 13 | 5 | Pose |
| Z1213671382 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -27.9548 | -1.23671 | 13 | 7 | Pose |