2 compounds in matrix
10 best compound-target hits listed
10 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57183373 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -28.5222 | -1.35257 | 14 | 12 | Pose |
| Z57183373 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -17.0893 | -0.896774 | 10 | 6 | Pose |
| Z57183373 | T07 native IFP available |
T07 selection_import_t07 |
0.900 | 1.000 | 0.716 | native_similarity | final_rank_score | -29.3424 | -1.53558 | 17 | 10 | Pose |
| Z57183373 | T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -23.9773 | -1.15154 | 11 | 9 | Pose |
| Z57183373 | T01 native IFP available |
T01 selection_import_t01 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -24.8475 | -1.3035 | 17 | 6 | Pose |
| Z57183373 | T13 native IFP available |
T13 selection_import_t13 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -28.2583 | -1.35351 | 16 | 6 | Pose |
| Z57183373 | T05 native IFP available |
T05 selection_import_t05 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -34.097 | -1.61054 | 12 | 11 | Pose |
| Z57183373 | T09 native IFP available |
T09 selection_import_t09 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -24.2204 | -1.21353 | 14 | 8 | Pose |
| Z57183373 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -23.4955 | -1.13114 | 12 | 8 | Pose |
| Z57183373 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -22.935 | -1.20529 | 12 | 7 | Pose |