2 compounds in matrix
22 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC487 | T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -25.2548 | -0.994655 | 17 | 10 | Pose |
| TC369 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.827 | native_similarity | final_rank_score | -29.1927 | -1.04114 | 17 | 13 | Pose |
| TC369 | T01 native IFP available |
T01 selection_import_t01 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -22.8791 | -0.934578 | 18 | 6 | Pose |
| TC369 | T17 native IFP available |
T17 selection_import_t17 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -19.9233 | -0.782747 | 18 | 7 | Pose |
| TC487 | T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -28.624 | -1.01708 | 21 | 12 | Pose |
| TC369 | T21 native IFP available |
T21 selection_import_t21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -25.0434 | -0.932927 | 17 | 12 | Pose |
| TC487 | T07 native IFP available |
T07 selection_import_t07 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -34.8174 | -1.25321 | 16 | 5 | Pose |
| TC487 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -21.6384 | -0.894167 | 19 | 6 | Pose |
| TC369 | T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -23.0929 | -0.908661 | 19 | 6 | Pose |
| TC487 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -21.9792 | -0.951242 | 12 | 5 | Pose |
| TC369 | T13 native IFP available |
T13 selection_import_t13 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -23.4165 | -1.00816 | 19 | 10 | Pose |
| TC487 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -29.9104 | -1.11776 | 16 | 4 | Pose |
| TC369 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -19.4826 | -0.771977 | 19 | 3 | Pose |
| TC369 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.269 | -0.752579 | 15 | 5 | Pose |
| TC369 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -14.6997 | -0.64787 | 12 | 5 | Pose |
| TC369 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.9209 | -0.975088 | 18 | 4 | Pose |
| TC487 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -27.4804 | -1.03605 | 17 | 4 | Pose |
| TC369 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -22.6215 | -0.887126 | 12 | 10 | Pose |
| TC487 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -20.9905 | -0.816328 | 18 | 6 | Pose |
| TC487 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -20.2445 | -0.791058 | 10 | 7 | Pose |
| TC487 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -20.5454 | -0.771486 | 13 | 6 | Pose |
| TC369 | T03 native IFP available |
T03 selection_import_t03 |
0.717 | 1.000 | 0.190 | native_similarity | final_rank_score | -25.4869 | -0.986427 | 10 | 6 | Pose |