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 | T02 | T06 | T07 | T08 | T11 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_179 | 0.885 | 0.885 | 2 | 0.89 | 0.88 | |||||||
| KB_chagas_179 | 0.864 | 0.809 | 7 | 0.85 | 0.86 | 0.79 | 0.79 | 0.78 | 0.80 | 0.79 |
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_179 | T02 native IFP available |
T02 selection_import_t02 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -23.5077 | -1.09583 | 18 | 6 | Pose |
| KB_chagas_179 | T07 native IFP available |
T07 selection_import_t07 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -26.8248 | -1.28154 | 20 | 6 | Pose |
| KB_chagas_179 | T08 native IFP available |
T08 selection_import_t08 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.7542 | -1.25978 | 17 | 4 | Pose |
| KB_chagas_179 | T06 native IFP available |
T06 selection_import_t06 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -20.3378 | -1.08924 | 19 | 5 | Pose |
| KB_chagas_179 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.1552 | -0.823257 | 13 | 7 | Pose |
| KB_chagas_179 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -10.1582 | -0.8234 | 11 | 6 | Pose |
| KB_chagas_179 | T11 native IFP available |
T11 selection_import_t11 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -16.5494 | -0.936955 | 15 | 3 | Pose |
| KB_chagas_179 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.6636 | -0.922979 | 16 | 5 | Pose |
| KB_chagas_179 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -24.2761 | -0.983186 | 14 | 8 | Pose |