2 compounds in matrix
4 best compound-target hits listed
4 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 | T09 | T13 | T21 | T22 |
|---|---|---|---|---|---|---|---|
| KB_chagas_101 | 0.946 | 0.876 | 3 | 0.77 | 0.92 | 0.95 | |
| KB_chagas_101 | 0.849 | 0.849 | 1 | 0.85 |
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_101 | T22 native IFP available |
T22 selection_import_t22 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -34.4142 | -1.20845 | 22 | 13 | Pose |
| KB_chagas_101 | T21 native IFP available |
T21 selection_import_t21 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -23.0606 | -0.841155 | 18 | 14 | Pose |
| KB_chagas_101 | T13 native IFP available |
T13 selection_import_t13 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -30.7739 | -0.986512 | 16 | 12 | Pose |
| KB_chagas_101 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -22.8554 | -0.899628 | 15 | 5 | Pose |