1 compounds in matrix
13 best compound-target hits listed
13 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.
| Compound | Best | Mean | Targets | T04 | T05 | T07 | T08 | T09 | T10 | T12 | T13 | T14 | T17 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC271 | 0.926 | 0.853 | 13 | 0.85 | 0.81 | 0.83 | 0.82 | 0.82 | 0.91 | 0.92 | 0.85 | 0.79 | 0.88 | 0.77 | 0.93 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC271 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -22.4306 | -1.20095 | 15 | 10 | Pose |
| TC271 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.779 | native_similarity | final_rank_score | -22.6883 | -1.28647 | 13 | 12 | Pose |
| TC271 | T22 native IFP available |
T22 selection_import_t22 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -28.7517 | -1.42852 | 19 | 8 | Pose |
| TC271 | T10 native IFP available |
T10 selection_import_t10 |
0.908 | 1.000 | 0.736 | native_similarity | final_rank_score | -24.4214 | -1.13257 | 15 | 10 | Pose |
| TC271 | T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -19.0581 | -1.089 | 17 | 9 | Pose |
| TC271 | T04 native IFP available |
T04 selection_import_t04 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -23.1709 | -1.13516 | 15 | 4 | Pose |
| TC271 | T13 native IFP available |
T13 selection_import_t13 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -28.0634 | -1.60533 | 18 | 11 | Pose |
| TC271 | T07 native IFP available |
T07 selection_import_t07 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -23.7405 | -1.45139 | 14 | 8 | Pose |
| TC271 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -19.2496 | -1.18119 | 16 | 10 | Pose |
| TC271 | T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -29.7815 | -1.47707 | 16 | 7 | Pose |
| TC271 | T05 native IFP available |
T05 selection_import_t05 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -26.7053 | -1.33738 | 11 | 8 | Pose |
| TC271 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -20.7882 | -1.28667 | 13 | 8 | Pose |
| TC271 | T18 native IFP available |
T18 selection_import_t18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -20.2644 | -0.940053 | 9 | 4 | Pose |