3 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 | T02 | T04 | T06 | T13 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| Z1157836593 | 0.848 | 0.828 | 3 | 0.85 | 0.85 | 0.79 | |||
| Z1157836593 | 0.839 | 0.816 | 2 | 0.84 | 0.79 | ||||
| Z1157836593 | 0.704 | 0.704 | 1 | 0.70 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1157836593 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -20.9198 | -1.08262 | 17 | 0 | Pose |
| Z1157836593 | T13 native IFP available |
T13 selection_import_t13 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -24.3152 | -1.22223 | 17 | 3 | Pose |
| Z1157836593 | T04 native IFP available |
T04 selection_import_t04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -26.4233 | -1.20858 | 13 | 2 | Pose |
| Z1157836593 | T06 native IFP available |
T06 selection_import_t06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -23.5646 | -1.04639 | 15 | 2 | Pose |
| Z1157836593 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -17.3345 | -0.880394 | 10 | 2 | Pose |
| Z1157836593 | T19 native IFP available |
T19 selection_import_t19 |
0.704 | 1.000 | 0.153 | native_similarity | final_rank_score | -29.5064 | -1.31214 | 17 | 4 | Pose |