2 compounds in matrix
5 best compound-target hits listed
5 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 | T12 | T14 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|
| KB_chagas_64 | 0.916 | 0.914 | 2 | 0.91 | 0.92 | |||
| KB_chagas_64 | 0.850 | 0.817 | 3 | 0.78 | 0.85 | 0.82 |
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_64 | T21 native IFP available |
T21 selection_import_t21 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -23.884 | -0.804042 | 18 | 8 | Pose |
| KB_chagas_64 | T12 native IFP available |
T12 selection_import_t12 |
0.912 | 1.000 | 0.747 | native_similarity | final_rank_score | -34.847 | -1.18141 | 17 | 10 | Pose |
| KB_chagas_64 | T17 native IFP available |
T17 selection_import_t17 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -23.576 | -0.818322 | 14 | 5 | Pose |
| KB_chagas_64 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -20.5194 | -0.68406 | 12 | 1 | Pose |
| KB_chagas_64 | T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -22.1042 | -0.740937 | 10 | 5 | Pose |