5 compounds in matrix
11 best compound-target hits listed
11 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 | T08 | T09 | T14 | T15 | T16 | T17 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_301 | 0.906 | 0.833 | 2 | 0.76 | 0.91 | |||||||||
| OSA_Lib_301 | 0.884 | 0.843 | 2 | 0.80 | 0.88 | |||||||||
| OSA_Lib_301 | 0.866 | 0.840 | 4 | 0.87 | 0.86 | 0.86 | 0.77 | |||||||
| OSA_Lib_301 | 0.823 | 0.805 | 2 | 0.82 | 0.79 | |||||||||
| OSA_Lib_301 | 0.793 | 0.793 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_301 | T17 native IFP available |
T17 selection_import_t17 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -24.4009 | -0.860912 | 20 | 4 | Pose |
| OSA_Lib_301 | T22 native IFP available |
T22 selection_import_t22 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -29.5763 | -0.997626 | 24 | 6 | Pose |
| OSA_Lib_301 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.2468 | -0.885557 | 21 | 2 | Pose |
| OSA_Lib_301 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.6313 | -0.943162 | 20 | 5 | Pose |
| OSA_Lib_301 | T09 native IFP available |
T09 selection_import_t09 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -28.2136 | -0.921748 | 19 | 4 | Pose |
| OSA_Lib_301 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.6784 | -0.868943 | 19 | 3 | Pose |
| OSA_Lib_301 | T08 native IFP available |
T08 selection_import_t08 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -29.086 | -1.04159 | 17 | 1 | Pose |
| OSA_Lib_301 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.8427 | -0.761916 | 10 | 3 | Pose |
| OSA_Lib_301 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -28.6776 | -0.978889 | 16 | 2 | Pose |
| OSA_Lib_301 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.2052 | -0.754589 | 14 | 2 | Pose |
| OSA_Lib_301 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -24.5932 | -0.836428 | 15 | 4 | Pose |