8 compounds in matrix
20 best compound-target hits listed
13 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 | T05 | T08 | T09 | T10 | T11 | T14 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_29 | 0.946 | 0.859 | 5 | 0.85 | 0.82 | 0.76 | 0.95 | 0.92 | ||||||||
| KB_Leish_28 | 0.926 | 0.916 | 2 | 0.93 | 0.91 | |||||||||||
| KB_Leish_24 | 0.886 | 0.855 | 2 | 0.82 | 0.89 | |||||||||||
| KB_Leish_2 | 0.877 | 0.818 | 4 | 0.82 | 0.77 | 0.88 | 0.81 | |||||||||
| KB_Leish_27 | 0.862 | 0.862 | 1 | 0.86 | ||||||||||||
| KB_Leish_20 | 0.851 | 0.842 | 4 | 0.85 | 0.85 | 0.83 | 0.84 | |||||||||
| KB_Leish_22 | 0.779 | 0.779 | 1 | 0.78 | ||||||||||||
| KB_Leish_2 | 0.774 | 0.774 | 1 | 0.77 |
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_Leish_29 | T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -18.4118 | -0.650399 | 13 | 4 | Pose |
| KB_Leish_28 | T10 native IFP available |
T10 selection_import_t10 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -22.5102 | -0.826375 | 16 | 11 | Pose |
| KB_Leish_29 | T22 native IFP available |
T22 selection_import_t22 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -28.1064 | -1.20215 | 21 | 7 | Pose |
| KB_Leish_28 | T21 native IFP available |
T21 selection_import_t21 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -22.1549 | -0.83199 | 14 | 8 | Pose |
| KB_Leish_24 | T22 native IFP available |
T22 selection_import_t22 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -23.5555 | -1.00638 | 21 | 13 | Pose |
| KB_Leish_2 | T10 native IFP available |
T10 selection_import_t10 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -28.9604 | -1.01834 | 15 | 13 | Pose |
| KB_Leish_27 | T18 native IFP available |
T18 selection_import_t18 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -20.0771 | -0.649687 | 17 | 4 | Pose |
| KB_Leish_29 | T02 native IFP available |
T02 selection_import_t02 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -21.2812 | -0.957414 | 17 | 6 | Pose |
| KB_Leish_20 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -24.5254 | -0.857115 | 19 | 7 | Pose |
| KB_Leish_20 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -22.4093 | -0.813301 | 19 | 5 | Pose |
| KB_Leish_20 | T22 native IFP available |
T22 selection_import_t22 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -21.5366 | -1.04643 | 20 | 9 | Pose |
| KB_Leish_20 | T08 native IFP available |
T08 selection_import_t08 |
0.826 | 1.000 | 0.501 | native_similarity | final_rank_score | -27.3113 | -1.06796 | 18 | 7 | Pose |
| KB_Leish_24 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -15.982 | -0.669416 | 16 | 6 | Pose |
| KB_Leish_2 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -26.5384 | -1.09591 | 14 | 4 | Pose |
| KB_Leish_29 | T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.0706 | -0.899344 | 17 | 4 | Pose |
| KB_Leish_2 | T11 native IFP available |
T11 selection_import_t11 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -22.768 | -1.00669 | 15 | 4 | Pose |
| KB_Leish_22 | T05 native IFP available |
T05 selection_import_t05 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -28.5161 | -1.47339 | 15 | 4 | Pose |
| KB_Leish_2 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.6301 | -0.920544 | 14 | 6 | Pose |
| KB_Leish_2 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -22.7159 | -1.12899 | 15 | 5 | Pose |
| KB_Leish_29 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -18.7035 | -0.745148 | 14 | 7 | Pose |