3 compounds in matrix
12 best compound-target hits listed
12 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57176222 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -26.6001 | -1.36673 | 17 | 13 | Pose |
| Z57176222 | T13 native IFP available |
T13 selection_import_t13 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -29.8977 | -1.52163 | 17 | 11 | Pose |
| Z57176222 | T07 native IFP available |
T07 selection_import_t07 |
0.900 | 1.000 | 0.716 | native_similarity | final_rank_score | -34.0323 | -1.61802 | 17 | 11 | Pose |
| Z57176222 | T01 native IFP available |
T01 selection_import_t01 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -25.8165 | -1.24945 | 18 | 9 | Pose |
| Z57176222 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -25.8403 | -1.21808 | 12 | 6 | Pose |
| Z57176222 | T08 native IFP available |
T08 selection_import_t08 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -32.0363 | -1.48041 | 18 | 9 | Pose |
| Z57176222 | T22 native IFP available |
T22 selection_import_t22 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -30.0794 | -1.44518 | 18 | 11 | Pose |
| Z57176222 | T09 native IFP available |
T09 selection_import_t09 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -27.2683 | -1.21362 | 16 | 10 | Pose |
| Z57176222 | T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.4818 | -0.933488 | 9 | 6 | Pose |
| Z57176222 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -28.2326 | -1.30323 | 12 | 9 | Pose |
| Z57176222 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.4195 | -1.15982 | 12 | 9 | Pose |
| Z57176222 | T19 native IFP available |
T19 selection_import_t19 |
0.702 | 1.000 | 0.148 | native_similarity | final_rank_score | -27.4205 | -1.46762 | 20 | 9 | Pose |