12 compounds in matrix
34 best compound-target hits listed
15 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 | T03 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_163 | 0.962 | 0.962 | 1 | 0.96 | ||||||||||||||
| KB_chagas_164 | 0.922 | 0.850 | 9 | 0.85 | 0.90 | 0.90 | 0.80 | 0.88 | 0.76 | 0.88 | 0.77 | 0.92 | ||||||
| KB_chagas_16 | 0.908 | 0.887 | 3 | 0.89 | 0.86 | 0.91 | ||||||||||||
| KB_chagas_165 | 0.906 | 0.851 | 4 | 0.86 | 0.91 | 0.79 | 0.85 | |||||||||||
| KB_chagas_16 | 0.904 | 0.866 | 3 | 0.90 | 0.79 | 0.90 | ||||||||||||
| KB_chagas_161 | 0.904 | 0.904 | 1 | 0.90 | ||||||||||||||
| KB_chagas_167 | 0.880 | 0.820 | 6 | 0.82 | 0.80 | 0.84 | 0.88 | 0.81 | 0.77 | |||||||||
| KB_chagas_162 | 0.858 | 0.858 | 1 | 0.86 | ||||||||||||||
| KB_chagas_164 | 0.836 | 0.804 | 2 | 0.84 | 0.77 | |||||||||||||
| KB_chagas_161 | 0.836 | 0.797 | 2 | 0.84 | 0.76 | |||||||||||||
| KB_chagas_160 | 0.802 | 0.802 | 1 | 0.80 | ||||||||||||||
| KB_chagas_167 | 0.703 | 0.703 | 1 | 0.70 |
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_163 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -22.0382 | -0.869564 | 11 | 4 | Pose |
| KB_chagas_164 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -20.6453 | -0.88192 | 12 | 5 | Pose |
| KB_chagas_16 | T07 native IFP available |
T07 selection_import_t07 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -30.8121 | -1.22842 | 16 | 10 | Pose |
| KB_chagas_165 | T03 native IFP available |
T03 selection_import_t03 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -23.7325 | -0.889122 | 20 | 5 | Pose |
| KB_chagas_16 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -16.2355 | -0.759639 | 10 | 5 | Pose |
| KB_chagas_161 | T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -19.1012 | -1.14106 | 17 | 9 | Pose |
| KB_chagas_164 | T05 native IFP available |
T05 selection_import_t05 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -34.1762 | -1.45986 | 15 | 8 | Pose |
| KB_chagas_16 | T05 native IFP available |
T05 selection_import_t05 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -22.4905 | -1.18978 | 19 | 7 | Pose |
| KB_chagas_164 | T03 native IFP available |
T03 selection_import_t03 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -21.9231 | -1.12236 | 16 | 11 | Pose |
| KB_chagas_16 | T03 native IFP available |
T03 selection_import_t03 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -24.2879 | -1.08871 | 18 | 9 | Pose |
| KB_chagas_164 | T10 native IFP available |
T10 selection_import_t10 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -20.1356 | -0.998031 | 13 | 14 | Pose |
| KB_chagas_167 | T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -27.923 | -1.13983 | 16 | 9 | Pose |
| KB_chagas_164 | T08 native IFP available |
T08 selection_import_t08 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -32.047 | -1.34406 | 18 | 6 | Pose |
| KB_chagas_16 | T06 native IFP available |
T06 selection_import_t06 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -15.7844 | -0.905977 | 18 | 6 | Pose |
| KB_chagas_165 | T02 native IFP available |
T02 selection_import_t02 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -22.3252 | -0.862488 | 20 | 5 | Pose |
| KB_chagas_162 | T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -20.6502 | -1.08195 | 16 | 2 | Pose |
| KB_chagas_165 | T09 native IFP available |
T09 selection_import_t09 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -22.0366 | -0.953818 | 18 | 8 | Pose |
| KB_chagas_164 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -25.4623 | -1.1223 | 17 | 2 | Pose |
| KB_chagas_167 | T08 native IFP available |
T08 selection_import_t08 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -28.263 | -1.31004 | 17 | 7 | Pose |
| KB_chagas_164 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.533 | native_similarity | final_rank_score | -21.5743 | -1.0613 | 11 | 3 | Pose |
| KB_chagas_161 | T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -26.2951 | -1.20901 | 13 | 5 | Pose |
| KB_chagas_167 | T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -24.3471 | -1.06921 | 14 | 4 | Pose |
| KB_chagas_167 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -23.8235 | -0.917712 | 12 | 7 | Pose |
| KB_chagas_164 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.0804 | -1.0966 | 17 | 4 | Pose |
| KB_chagas_160 | T06 native IFP available |
T06 selection_import_t06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.5541 | -0.963091 | 17 | 1 | Pose |
| KB_chagas_167 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -23.2857 | -0.970498 | 18 | 2 | Pose |
| KB_chagas_16 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.6396 | -0.931263 | 14 | 7 | Pose |
| KB_chagas_165 | T06 native IFP available |
T06 selection_import_t06 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -16.2747 | -0.755715 | 18 | 1 | Pose |
| KB_chagas_167 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.7826 | -0.801117 | 14 | 5 | Pose |
| KB_chagas_164 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -19.3633 | -0.915306 | 18 | 6 | Pose |
| KB_chagas_164 | T18 native IFP available |
T18 selection_import_t18 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -19.201 | -0.985905 | 10 | 5 | Pose |
| KB_chagas_161 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -15.7142 | -0.91455 | 13 | 5 | Pose |
| KB_chagas_164 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -25.6529 | -1.07786 | 14 | 6 | Pose |
| KB_chagas_167 | T19 native IFP available |
T19 selection_import_t19 |
0.703 | 1.000 | 0.151 | native_similarity | final_rank_score | -29.413 | -1.24918 | 18 | 7 | Pose |