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.
| Compound | Best | Mean | Targets | T05 | T06 | T08 | T13 | T14 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_167 | 0.880 | 0.820 | 6 | 0.82 | 0.80 | 0.84 | 0.88 | 0.81 | 0.77 | |
| KB_chagas_167 | 0.703 | 0.703 | 1 | 0.70 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_167 | T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -27.923 | -1.13983 | 16 | 9 | Pose |
| KB_chagas_167 | T08 native IFP available |
T08 selection_import_t08 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -28.263 | -1.31004 | 17 | 7 | Pose |
| KB_chagas_167 | T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -24.3471 | -1.06921 | 14 | 4 | Pose |
| KB_chagas_167 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -23.8235 | -0.917712 | 12 | 7 | Pose |
| KB_chagas_167 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -23.2857 | -0.970498 | 18 | 2 | Pose |
| KB_chagas_167 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.7826 | -0.801117 | 14 | 5 | Pose |
| KB_chagas_167 | T19 native IFP available |
T19 selection_import_t19 |
0.703 | 1.000 | 0.151 | native_similarity | final_rank_score | -29.413 | -1.24918 | 18 | 7 | Pose |