2 compounds in matrix
6 best compound-target hits listed
6 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 | T01 | T03 | T07 | T09 | T13 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_173 | 0.892 | 0.844 | 4 | 0.85 | 0.89 | 0.84 | 0.79 | ||
| KB_chagas_173 | 0.865 | 0.832 | 2 | 0.80 | 0.87 |
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_173 | T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -20.2864 | -0.857372 | 18 | 2 | Pose |
| KB_chagas_173 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -22.9779 | -0.907863 | 20 | 7 | Pose |
| KB_chagas_173 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -27.5862 | -0.847276 | 17 | 2 | Pose |
| KB_chagas_173 | T07 native IFP available |
T07 selection_import_t07 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -29.1003 | -1.01691 | 18 | 2 | Pose |
| KB_chagas_173 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -23.6256 | -0.854565 | 18 | 2 | Pose |
| KB_chagas_173 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.477 | -0.684838 | 14 | 2 | Pose |