1 compounds in matrix
15 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 | T01 | T02 | T03 | T05 | T08 | T09 | T10 | T11 | T13 | T14 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_49 | 0.939 | 0.847 | 15 | 0.86 | 0.87 | 0.91 | 0.83 | 0.84 | 0.81 | 0.89 | 0.87 | 0.89 | 0.81 | 0.79 | 0.80 | 0.77 | 0.84 | 0.94 |
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_MAC_49 | T21 native IFP available |
T21 selection_import_t21 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -22.4469 | -0.810316 | 17 | 16 | Pose |
| OHD_MAC_49 | T03 native IFP available |
T03 selection_import_t03 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -20.9815 | -0.835383 | 17 | 7 | Pose |
| OHD_MAC_49 | T13 native IFP available |
T13 selection_import_t13 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -28.9537 | -0.932411 | 24 | 15 | Pose |
| OHD_MAC_49 | T10 native IFP available |
T10 selection_import_t10 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -14.8988 | -0.830242 | 20 | 12 | Pose |
| OHD_MAC_49 | T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -24.4127 | -0.93846 | 19 | 5 | Pose |
| OHD_MAC_49 | T11 native IFP available |
T11 selection_import_t11 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -19.3364 | -0.732155 | 17 | 5 | Pose |
| OHD_MAC_49 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -24.4953 | -0.895338 | 23 | 7 | Pose |
| OHD_MAC_49 | T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -20.2658 | -0.663488 | 17 | 8 | Pose |
| OHD_MAC_49 | T08 native IFP available |
T08 selection_import_t08 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -29.1722 | -1.03757 | 19 | 9 | Pose |
| OHD_MAC_49 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -27.4889 | -1.01039 | 18 | 13 | Pose |
| OHD_MAC_49 | T09 native IFP available |
T09 selection_import_t09 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -19.2509 | -0.788752 | 18 | 8 | Pose |
| OHD_MAC_49 | T14 native IFP available |
T14 selection_import_t14 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -21.5576 | -0.749907 | 19 | 7 | Pose |
| OHD_MAC_49 | T16 native IFP available |
T16 selection_import_t16 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -23.0178 | -0.837107 | 20 | 9 | Pose |
| OHD_MAC_49 | T15 native IFP available |
T15 selection_import_t15 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -20.0987 | -0.827347 | 20 | 7 | Pose |
| OHD_MAC_49 | T17 native IFP available |
T17 selection_import_t17 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -23.0559 | -0.778603 | 17 | 9 | Pose |