2 compounds in matrix
10 best compound-target hits listed
10 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 | T02 | T03 | T04 | T05 | T07 | T09 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_34 | 0.892 | 0.844 | 4 | 0.89 | 0.81 | 0.81 | 0.86 | ||||||
| KB_chagas_34 | 0.823 | 0.809 | 6 | 0.82 | 0.82 | 0.80 | 0.82 | 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_34 | T03 native IFP available |
T03 selection_import_t03 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -25.8818 | -0.857409 | 18 | 1 | Pose |
| KB_chagas_34 | T22 native IFP available |
T22 selection_import_t22 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -28.731 | -0.991474 | 25 | 6 | Pose |
| KB_chagas_34 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -20.7917 | -0.816792 | 17 | 1 | Pose |
| KB_chagas_34 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -28.5447 | -0.982697 | 18 | 2 | Pose |
| KB_chagas_34 | T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.484 | native_similarity | final_rank_score | -25.4797 | -0.849187 | 18 | 2 | Pose |
| KB_chagas_34 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -24.7488 | -0.852181 | 14 | 0 | Pose |
| KB_chagas_34 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.5775 | -0.698753 | 15 | 3 | Pose |
| KB_chagas_34 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.0936 | -0.80525 | 17 | 1 | Pose |
| KB_chagas_34 | T05 native IFP available |
T05 selection_import_t05 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -24.265 | -0.868961 | 15 | 3 | Pose |
| KB_chagas_34 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -19.4104 | -0.671206 | 12 | 4 | Pose |