2 compounds in matrix
15 best compound-target hits listed
15 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57907181 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -28.4625 | -0.775005 | 19 | 10 | Pose |
| Z57907181 | T20 native IFP available |
T20 selection_import_t20 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -19.8317 | -0.570175 | 14 | 8 | Pose |
| Z57907181 | T05 native IFP available |
T05 selection_import_t05 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -26.3534 | -0.802078 | 17 | 9 | Pose |
| Z57907181 | T17 native IFP available |
T17 selection_import_t17 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -22.2468 | -0.6624 | 15 | 4 | Pose |
| Z57907181 | T21 native IFP available |
T21 selection_import_t21 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -26.2033 | -0.731415 | 17 | 9 | Pose |
| Z57907181 | T22 native IFP available |
T22 selection_import_t22 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -25.7507 | -0.883803 | 22 | 11 | Pose |
| Z57907181 | T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -26.1886 | -0.773538 | 15 | 7 | Pose |
| Z57907181 | T08 native IFP available |
T08 selection_import_t08 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -24.3858 | -0.955819 | 17 | 6 | Pose |
| Z57907181 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.0163 | -0.793299 | 19 | 4 | Pose |
| Z57907181 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -21.9414 | -0.613323 | 12 | 7 | Pose |
| Z57907181 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -22.6994 | -0.81133 | 12 | 5 | Pose |
| Z57907181 | T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.3513 | -0.741241 | 17 | 3 | Pose |
| Z57907181 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -15.0669 | -0.624919 | 15 | 8 | Pose |
| Z57907181 | T16 native IFP available |
T16 selection_import_t16 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -24.2896 | -0.725292 | 16 | 4 | Pose |
| Z57907181 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -30.6534 | -1.04339 | 20 | 8 | Pose |