7 compounds in matrix
20 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 | T05 | T08 | T11 | T13 | T14 | T15 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_89 | 0.884 | 0.821 | 7 | 0.83 | 0.84 | 0.82 | 0.88 | 0.82 | 0.80 | 0.74 | |||
| OHD_Leishmania_84 | 0.882 | 0.792 | 2 | 0.88 | 0.70 | ||||||||
| OHD_Leishmania_88 | 0.873 | 0.808 | 4 | 0.83 | 0.87 | 0.79 | 0.74 | ||||||
| OHD_Leishmania_86 | 0.855 | 0.847 | 3 | 0.83 | 0.85 | 0.86 | |||||||
| OHD_Leishmania_8 | 0.847 | 0.831 | 2 | 0.82 | 0.85 | ||||||||
| OHD_Leishmania_87 | 0.816 | 0.816 | 1 | 0.82 | |||||||||
| OHD_Leishmania_83 | 0.702 | 0.702 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_89 | T11 native IFP available |
T11 selection_import_t11 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -25.6283 | -0.886025 | 16 | 5 | Pose |
| OHD_Leishmania_84 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -15.1404 | -0.833886 | 12 | 6 | Pose |
| OHD_Leishmania_88 | T08 native IFP available |
T08 selection_import_t08 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -33.2103 | -0.965976 | 16 | 7 | Pose |
| OHD_Leishmania_86 | T11 native IFP available |
T11 selection_import_t11 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -27.8612 | -0.683057 | 19 | 4 | Pose |
| OHD_Leishmania_86 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -25.1988 | -0.751092 | 21 | 1 | Pose |
| OHD_Leishmania_8 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -25.7779 | -1.14052 | 16 | 6 | Pose |
| OHD_Leishmania_89 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -28.0479 | -1.03166 | 20 | 3 | Pose |
| OHD_Leishmania_86 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -31.3784 | -0.885863 | 20 | 6 | Pose |
| OHD_Leishmania_88 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -30.5499 | -0.833168 | 18 | 4 | Pose |
| OHD_Leishmania_89 | T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -26.3321 | -0.890118 | 17 | 5 | Pose |
| OHD_Leishmania_89 | T13 native IFP available |
T13 selection_import_t13 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -26.126 | -0.955723 | 21 | 10 | Pose |
| OHD_Leishmania_89 | T05 native IFP available |
T05 selection_import_t05 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.8555 | -0.958266 | 15 | 7 | Pose |
| OHD_Leishmania_87 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -25.4067 | -0.892763 | 17 | 6 | Pose |
| OHD_Leishmania_8 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -21.3198 | -0.894957 | 17 | 8 | Pose |
| OHD_Leishmania_89 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.251 | -0.878649 | 16 | 4 | Pose |
| OHD_Leishmania_88 | T13 native IFP available |
T13 selection_import_t13 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -32.5335 | -0.914597 | 20 | 8 | Pose |
| OHD_Leishmania_89 | T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -22.1023 | -0.774448 | 16 | 5 | Pose |
| OHD_Leishmania_88 | T14 native IFP available |
T14 selection_import_t14 |
0.739 | 1.000 | 0.255 | native_similarity | final_rank_score | -22.5234 | -0.758066 | 11 | 7 | Pose |
| OHD_Leishmania_84 | T19 native IFP available |
T19 selection_import_t19 |
0.702 | 1.000 | 0.150 | native_similarity | final_rank_score | -32.8731 | -1.07718 | 19 | 6 | Pose |
| OHD_Leishmania_83 | T19 native IFP available |
T19 selection_import_t19 |
0.702 | 1.000 | 0.150 | native_similarity | final_rank_score | -33.388 | -1.10136 | 19 | 6 | Pose |