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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC394 | T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.858 | native_similarity | final_rank_score | -31.4819 | -1.07692 | 19 | 14 | Pose |
| TC394 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -28.5316 | -1.04699 | 18 | 12 | Pose |
| TC394 | T21 native IFP available |
T21 selection_import_t21 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -27.0988 | -0.989229 | 18 | 11 | Pose |
| TC394 | T01 native IFP available |
T01 selection_import_t01 |
0.918 | 1.000 | 0.764 | native_similarity | final_rank_score | -27.2825 | -0.883414 | 19 | 5 | Pose |
| TC394 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -27.6245 | -1.01455 | 12 | 5 | Pose |
| TC394 | T07 native IFP available |
T07 selection_import_t07 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -34.976 | -1.22973 | 18 | 7 | Pose |
| TC394 | T08 native IFP available |
T08 selection_import_t08 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -26.6215 | -1.08846 | 18 | 7 | Pose |
| TC394 | T13 native IFP available |
T13 selection_import_t13 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -28.7461 | -0.95126 | 15 | 7 | Pose |
| TC394 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -27.6435 | -0.950902 | 17 | 4 | Pose |
| TC394 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -17.04 | -0.662194 | 10 | 7 | Pose |
| TC394 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -20.0129 | -0.831216 | 18 | 3 | Pose |
| TC394 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -17.7079 | -0.712441 | 15 | 5 | Pose |
| TC394 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -29.0382 | -0.991983 | 18 | 5 | Pose |
| TC394 | T15 native IFP available |
T15 selection_import_t15 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -25.4528 | -0.909325 | 9 | 7 | Pose |
| TC394 | T14 native IFP available |
T14 selection_import_t14 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -26.0374 | -1.00429 | 16 | 10 | Pose |
| TC394 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -29.4518 | -1.03597 | 12 | 6 | Pose |
| TC394 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -22.3666 | -0.81073 | 17 | 4 | Pose |
| TC394 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.5863 | -0.805084 | 13 | 7 | Pose |