2 compounds in matrix
7 best compound-target hits listed
7 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC553 [H]N(Cc1cn([H])c2nc(N([H])C3CC3)ccc12)C(=O)c1cncc(C(=O)O)n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -26.699 | -0.951665 | 12 | 7 | Pose |
| TC553 [H]N(Cc1cn([H])c2nc(N([H])C3CC3)ccc12)C(=O)c1cncc(C(=O)O)n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -20.9812 | -0.92782 | 14 | 6 | Pose |
| TC553 [H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)O)n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -26.7043 | -0.952461 | 18 | 2 | Pose |
| TC553 [H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)O)n1 |
T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -28.7216 | -1.15484 | 18 | 6 | Pose |
| TC553 [H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)O)n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.997 | -1.12186 | 12 | 12 | Pose |
| TC553 [H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)O)n1 |
T13 native IFP available |
T13 selection_import_t13 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -28.8816 | -1.07479 | 16 | 10 | Pose |
| TC553 [H]N(Cc1cn([H])c2nc(N([H])C3CC3)ccc12)C(=O)c1cncc(C(=O)O)n1 |
T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -25.3995 | -0.929915 | 13 | 6 | Pose |