2 compounds in matrix
9 best compound-target hits listed
9 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 | T08 | T13 | T15 | T16 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_92 | 0.972 | 0.849 | 5 | 0.82 | 0.85 | 0.86 | 0.75 | 0.97 | ||||
| KB_chagas_92 | 0.904 | 0.854 | 4 | 0.83 | 0.88 | 0.80 | 0.90 |
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_92 | T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -19.6221 | -0.565902 | 10 | 6 | Pose |
| KB_chagas_92 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -26.3949 | -0.809606 | 18 | 12 | Pose |
| KB_chagas_92 | T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -23.0065 | -0.860551 | 20 | 12 | Pose |
| KB_chagas_92 | T15 native IFP available |
T15 selection_import_t15 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -24.5546 | -0.775301 | 14 | 6 | Pose |
| KB_chagas_92 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -32.8563 | -0.965098 | 13 | 6 | Pose |
| KB_chagas_92 | T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -28.6542 | -0.919278 | 17 | 4 | Pose |
| KB_chagas_92 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -23.5274 | -0.806272 | 17 | 3 | Pose |
| KB_chagas_92 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -22.4649 | -0.687857 | 14 | 2 | Pose |
| KB_chagas_92 | T17 native IFP available |
T17 selection_import_t17 |
0.746 | 1.000 | 0.275 | native_similarity | final_rank_score | -22.4725 | -0.77024 | 23 | 6 | Pose |