2 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T08 | T09 | T15 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z223755400 | 0.873 | 0.820 | 3 | 0.80 | 0.79 | 0.87 | ||||||
| Z223755400 | 0.855 | 0.794 | 6 | 0.76 | 0.85 | 0.82 | 0.78 | 0.74 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z223755400 | T21 native IFP available |
T21 selection_import_t21 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -26.7772 | -0.83494 | 15 | 5 | Pose |
| Z223755400 | T08 native IFP available |
T08 selection_import_t08 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -44.3187 | -1.50211 | 18 | 8 | Pose |
| Z223755400 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -27.2372 | -0.90923 | 19 | 4 | Pose |
| Z223755400 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -23.1185 | -0.712972 | 13 | 4 | Pose |
| Z223755400 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -29.8682 | -0.989385 | 16 | 3 | Pose |
| Z223755400 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -25.8607 | -0.821394 | 15 | 6 | Pose |
| Z223755400 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -22.6437 | -0.720761 | 13 | 4 | Pose |
| Z223755400 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -26.9252 | -0.964644 | 12 | 5 | Pose |
| Z223755400 | T19 native IFP available |
T19 selection_import_t19 |
0.740 | 1.000 | 0.257 | native_similarity | final_rank_score | -35.0097 | -1.1834 | 21 | 5 | Pose |