6 compounds in matrix
14 best compound-target hits listed
12 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 | T04 | T05 | T06 | T07 | T11 | T14 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_19 | 0.906 | 0.906 | 1 | 0.91 | |||||||||||
| KB_chagas_191 | 0.876 | 0.819 | 6 | 0.83 | 0.88 | 0.85 | 0.80 | 0.78 | 0.78 | ||||||
| KB_chagas_199 | 0.858 | 0.857 | 2 | 0.86 | 0.86 | ||||||||||
| KB_chagas_192 | 0.841 | 0.841 | 1 | 0.84 | |||||||||||
| KB_chagas_199 | 0.838 | 0.838 | 1 | 0.84 | |||||||||||
| KB_chagas_190 | 0.836 | 0.816 | 3 | 0.84 | 0.82 | 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_19 | T05 native IFP available |
T05 selection_import_t05 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -26.8561 | -1.70368 | 14 | 6 | Pose |
| KB_chagas_191 | T06 native IFP available |
T06 selection_import_t06 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -18.6325 | -0.856296 | 20 | 2 | Pose |
| KB_chagas_199 | T21 native IFP available |
T21 selection_import_t21 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -22.5449 | -0.704711 | 17 | 8 | Pose |
| KB_chagas_199 | T11 native IFP available |
T11 selection_import_t11 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -22.8544 | -0.70393 | 19 | 3 | Pose |
| KB_chagas_191 | T07 native IFP available |
T07 selection_import_t07 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -25.8924 | -1.1807 | 19 | 5 | Pose |
| KB_chagas_192 | T04 native IFP available |
T04 selection_import_t04 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.1972 | -1.48983 | 11 | 4 | Pose |
| KB_chagas_199 | T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -25.8206 | -0.778071 | 19 | 1 | Pose |
| KB_chagas_190 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -21.1084 | -0.815125 | 18 | 4 | Pose |
| KB_chagas_191 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -28.1146 | -1.11537 | 14 | 6 | Pose |
| KB_chagas_190 | T15 native IFP available |
T15 selection_import_t15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -20.6022 | -0.757057 | 16 | 4 | Pose |
| KB_chagas_191 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -26.1073 | -0.973711 | 13 | 7 | Pose |
| KB_chagas_190 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -15.656 | -0.749478 | 18 | 5 | Pose |
| KB_chagas_191 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.4121 | -0.787852 | 13 | 4 | Pose |
| KB_chagas_191 | T16 native IFP available |
T16 selection_import_t16 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -24.5073 | -0.943196 | 10 | 8 | Pose |