3 compounds in matrix
11 best compound-target hits listed
11 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC342 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.2044 | -0.575422 | 11 | 8 | Pose |
| TC342 | T09 native IFP available |
T09 selection_import_t09 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -18.1244 | -0.693712 | 22 | 9 | Pose |
| TC342 | T11 native IFP available |
T11 selection_import_t11 |
0.902 | 1.000 | 0.721 | native_similarity | final_rank_score | -16.3266 | -0.623182 | 16 | 6 | Pose |
| TC342 | T17 native IFP available |
T17 selection_import_t17 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -10.5295 | -0.663495 | 22 | 5 | Pose |
| TC342 | T22 native IFP available |
T22 selection_import_t22 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -20.9914 | -0.827558 | 22 | 7 | Pose |
| TC342 | T07 native IFP available |
T07 selection_import_t07 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -21.0594 | -0.853891 | 16 | 8 | Pose |
| TC342 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -17.0441 | -0.628674 | 14 | 7 | Pose |
| TC342 | T18 native IFP available |
T18 selection_import_t18 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -17.8127 | -0.591318 | 14 | 6 | Pose |
| TC342 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -15.9309 | -0.756631 | 18 | 5 | Pose |
| TC342 | T14 native IFP available |
T14 selection_import_t14 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -9.73646 | -0.614374 | 16 | 7 | Pose |
| TC342 | T02 native IFP available |
T02 selection_import_t02 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -25.8389 | -0.772139 | 22 | 10 | Pose |