1 compounds in matrix
13 best compound-target hits listed
13 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 | T02 | T03 | T08 | T11 | T12 | T13 | T14 | T15 | T16 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56071437 | 0.917 | 0.841 | 13 | 0.84 | 0.88 | 0.86 | 0.86 | 0.83 | 0.90 | 0.92 | 0.81 | 0.75 | 0.80 | 0.80 | 0.80 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56071437 | T13 native IFP available |
T13 selection_import_t13 |
0.917 | 1.000 | 0.764 | native_similarity | final_rank_score | -27.1412 | -0.912188 | 19 | 8 | Pose |
| Z56071437 | T12 native IFP available |
T12 selection_import_t12 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -26.6402 | -0.894636 | 16 | 9 | Pose |
| Z56071437 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -30.2227 | -0.910836 | 20 | 2 | Pose |
| Z56071437 | T22 native IFP available |
T22 selection_import_t22 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -33.2245 | -1.08362 | 19 | 13 | Pose |
| Z56071437 | T08 native IFP available |
T08 selection_import_t08 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -37.5989 | -1.10765 | 16 | 7 | Pose |
| Z56071437 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -25.7246 | -0.856641 | 18 | 2 | Pose |
| Z56071437 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -32.0703 | -0.877204 | 19 | 1 | Pose |
| Z56071437 | T11 native IFP available |
T11 selection_import_t11 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -24.4273 | -0.774293 | 21 | 4 | Pose |
| Z56071437 | T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -25.6478 | -0.8137 | 15 | 3 | Pose |
| Z56071437 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -24.6956 | -0.689693 | 8 | 3 | Pose |
| Z56071437 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -23.6962 | -0.642671 | 10 | 5 | Pose |
| Z56071437 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -27.3292 | -0.754262 | 16 | 4 | Pose |
| Z56071437 | T15 native IFP available |
T15 selection_import_t15 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -26.2147 | -0.802683 | 16 | 4 | Pose |