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 | T10 | T12 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z30857952 | 0.920 | 0.827 | 5 | 0.92 | 0.91 | 0.76 | 0.71 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30857952 | T10 native IFP available |
T10 selection_import_t10 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -15.7931 | -0.996415 | 17 | 13 | Pose |
| Z30857952 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -20.4843 | -1.12764 | 17 | 10 | Pose |
| Z30857952 | T22 native IFP available |
T22 selection_import_t22 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -29.2583 | -1.48063 | 19 | 13 | Pose |
| Z30857952 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -15.4549 | -0.961984 | 16 | 9 | Pose |
| Z30857952 | T19 native IFP available |
T19 selection_import_t19 |
0.712 | 1.000 | 0.178 | native_similarity | final_rank_score | -27.4463 | -1.35453 | 17 | 5 | Pose |