2 compounds in matrix
18 best compound-target hits listed
18 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56821211 | T22 native IFP available |
T22 selection_import_t22 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -29.8721 | -1.33508 | 23 | 12 | Pose |
| Z56821211 | T21 native IFP available |
T21 selection_import_t21 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -24.739 | -1.08342 | 17 | 13 | Pose |
| Z56821211 | T12 native IFP available |
T12 selection_import_t12 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -26.3483 | -1.0718 | 13 | 8 | Pose |
| Z56821211 | T20 native IFP available |
T20 selection_import_t20 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -23.3189 | -0.959593 | 13 | 11 | Pose |
| Z56821211 | T05 native IFP available |
T05 selection_import_t05 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -27.5859 | -1.2484 | 14 | 9 | Pose |
| Z56821211 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -24.3015 | -1.1021 | 20 | 6 | Pose |
| Z56821211 | T08 native IFP available |
T08 selection_import_t08 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -34.5795 | -1.35261 | 20 | 9 | Pose |
| Z56821211 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -32.2148 | -1.32744 | 18 | 8 | Pose |
| Z56821211 | T02 native IFP available |
T02 selection_import_t02 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -24.9584 | -1.02364 | 15 | 5 | Pose |
| Z56821211 | T03 native IFP available |
T03 selection_import_t03 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -26.4832 | -1.08162 | 16 | 3 | Pose |
| Z56821211 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -27.725 | -1.1213 | 12 | 10 | Pose |
| Z56821211 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -24.115 | -0.923569 | 16 | 1 | Pose |
| Z56821211 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -20.7811 | -1.02585 | 12 | 11 | Pose |
| Z56821211 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -13.9538 | -0.833997 | 14 | 3 | Pose |
| Z56821211 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -25.6511 | -1.11196 | 14 | 5 | Pose |
| Z56821211 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -20.509 | -1.0052 | 16 | 6 | Pose |
| Z56821211 | T01 native IFP available |
T01 selection_import_t01 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -22.6416 | -1.05323 | 15 | 5 | Pose |
| Z56821211 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -17.5343 | -0.922081 | 17 | 5 | Pose |