2 compounds in matrix
17 best compound-target hits listed
17 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC391 | T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.802 | native_similarity | final_rank_score | -27.3365 | -0.945898 | 17 | 11 | Pose |
| TC391 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -23.2926 | -1.01885 | 17 | 9 | Pose |
| TC391 | T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -24.7008 | -1.02771 | 20 | 7 | Pose |
| TC391 | T07 native IFP available |
T07 selection_import_t07 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.7454 | -1.27971 | 18 | 4 | Pose |
| TC391 | T01 native IFP available |
T01 selection_import_t01 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -23.189 | -0.894508 | 18 | 4 | Pose |
| TC391 | T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -23.3297 | -0.858313 | 18 | 3 | Pose |
| TC391 | T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -23.9123 | -0.980978 | 18 | 8 | Pose |
| TC391 | T08 native IFP available |
T08 selection_import_t08 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -32.894 | -1.14932 | 13 | 13 | Pose |
| TC391 | T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -22.7724 | -1.00163 | 19 | 5 | Pose |
| TC391 | T14 native IFP available |
T14 selection_import_t14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -17.981 | -0.828299 | 15 | 8 | Pose |
| TC391 | T17 native IFP available |
T17 selection_import_t17 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.6476 | -0.855249 | 16 | 7 | Pose |
| TC391 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -16.9623 | -0.669226 | 13 | 6 | Pose |
| TC391 | T09 native IFP available |
T09 selection_import_t09 |
0.790 | 1.000 | 0.399 | native_similarity | final_rank_score | -20.9586 | -0.951165 | 18 | 6 | Pose |
| TC391 | T03 native IFP available |
T03 selection_import_t03 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -23.9357 | -0.972567 | 14 | 6 | Pose |
| TC391 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.6098 | -0.844931 | 15 | 3 | Pose |
| TC391 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.7927 | -0.888327 | 16 | 5 | Pose |
| TC391 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -21.4826 | -0.761025 | 13 | 7 | Pose |