8 compounds in matrix
10 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 | T03 | T10 | T14 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_82 | 0.915 | 0.907 | 2 | 0.90 | 0.92 | ||||||||
| OSA_Lib_82 | 0.904 | 0.904 | 1 | 0.90 | |||||||||
| OSA_Lib_82 | 0.846 | 0.846 | 1 | 0.85 | |||||||||
| OSA_Lib_82 | 0.839 | 0.839 | 1 | 0.84 | |||||||||
| OSA_Lib_82 | 0.830 | 0.830 | 1 | 0.83 | |||||||||
| OSA_Lib_82 | 0.809 | 0.786 | 2 | 0.81 | 0.76 | ||||||||
| OSA_Lib_82 | 0.809 | 0.809 | 1 | 0.81 | |||||||||
| OSA_Lib_82 | 0.795 | 0.795 | 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_82 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -28.1657 | -0.779999 | 16 | 6 | Pose |
| OSA_Lib_82 | T10 native IFP available |
T10 selection_import_t10 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -21.1557 | -0.827383 | 16 | 8 | Pose |
| OSA_Lib_82 | T03 native IFP available |
T03 selection_import_t03 |
0.899 | 1.000 | 0.711 | native_similarity | final_rank_score | -26.0308 | -0.773302 | 18 | 3 | Pose |
| OSA_Lib_82 | T18 native IFP available |
T18 selection_import_t18 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -23.2618 | -0.616465 | 16 | 2 | Pose |
| OSA_Lib_82 | T17 native IFP available |
T17 selection_import_t17 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -22.6009 | -0.613998 | 20 | 4 | Pose |
| OSA_Lib_82 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -19.6001 | -0.760053 | 21 | 3 | Pose |
| OSA_Lib_82 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -22.559 | -0.742388 | 19 | 3 | Pose |
| OSA_Lib_82 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.5439 | -0.777259 | 20 | 2 | Pose |
| OSA_Lib_82 | T14 native IFP available |
T14 selection_import_t14 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -20.5169 | -0.610266 | 17 | 5 | Pose |
| OSA_Lib_82 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -20.0625 | -0.632834 | 14 | 3 | Pose |