2 compounds in matrix
12 best compound-target hits listed
12 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC343 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -24.5642 | -0.820513 | 18 | 13 | Pose |
| TC343 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -21.027 | -0.705968 | 18 | 3 | Pose |
| TC343 | T22 native IFP available |
T22 selection_import_t22 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -28.946 | -0.904873 | 25 | 16 | Pose |
| TC343 | T05 native IFP available |
T05 selection_import_t05 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -23.8385 | -0.809853 | 13 | 5 | Pose |
| TC343 | T11 native IFP available |
T11 selection_import_t11 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.4575 | -0.748275 | 18 | 5 | Pose |
| TC343 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -28.41 | -0.935701 | 13 | 9 | Pose |
| TC343 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -16.0766 | -0.6017 | 12 | 7 | Pose |
| TC343 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.4387 | -0.848876 | 14 | 12 | Pose |
| TC343 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -21.3575 | -0.730653 | 14 | 7 | Pose |
| TC343 | T14 native IFP available |
T14 selection_import_t14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -22.5888 | -0.721187 | 13 | 7 | Pose |
| TC343 | T17 native IFP available |
T17 selection_import_t17 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -20.159 | -0.678087 | 22 | 8 | Pose |
| TC343 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -24.0976 | -0.746465 | 12 | 6 | Pose |