1 compounds in matrix
7 best compound-target hits listed
7 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 | T04 | T05 | T08 | T10 | T16 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z29467292 | 0.937 | 0.818 | 7 | 0.82 | 0.81 | 0.76 | 0.94 | 0.73 | 0.77 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29467292 | T10 native IFP available |
T10 selection_import_t10 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -21.8348 | -1.11574 | 18 | 16 | Pose |
| Z29467292 | T21 native IFP available |
T21 selection_import_t21 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -25.7758 | -1.02704 | 14 | 14 | Pose |
| Z29467292 | T04 native IFP available |
T04 selection_import_t04 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -32.3238 | -1.03291 | 12 | 3 | Pose |
| Z29467292 | T05 native IFP available |
T05 selection_import_t05 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -28.6141 | -1.13398 | 14 | 10 | Pose |
| Z29467292 | T20 native IFP available |
T20 selection_import_t20 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -15.4094 | -0.836819 | 9 | 10 | Pose |
| Z29467292 | T08 native IFP available |
T08 selection_import_t08 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -24.8645 | -1.27092 | 12 | 8 | Pose |
| Z29467292 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -23.2911 | -1.06105 | 12 | 9 | Pose |