19 compounds in matrix
22 best compound-target hits listed
9 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_279 | 0.867 | 0.867 | 1 | 0.87 | ||||||||
| OSA_Lib_277 | 0.861 | 0.861 | 1 | 0.86 | ||||||||
| OSA_Lib_272 | 0.861 | 0.855 | 2 | 0.86 | 0.85 | |||||||
| OSA_Lib_278 | 0.850 | 0.850 | 1 | 0.85 | ||||||||
| OSA_Lib_276 | 0.848 | 0.848 | 1 | 0.85 | ||||||||
| OSA_Lib_277 | 0.848 | 0.848 | 1 | 0.85 | ||||||||
| OSA_Lib_277 | 0.846 | 0.846 | 1 | 0.85 | ||||||||
| OSA_Lib_277 | 0.836 | 0.836 | 1 | 0.84 | ||||||||
| OSA_Lib_273 | 0.823 | 0.823 | 1 | 0.82 | ||||||||
| OSA_Lib_277 | 0.823 | 0.823 | 1 | 0.82 | ||||||||
| OSA_Lib_277 | 0.806 | 0.806 | 1 | 0.81 | ||||||||
| OSA_Lib_277 | 0.805 | 0.805 | 1 | 0.81 | ||||||||
| OSA_Lib_279 | 0.797 | 0.797 | 1 | 0.80 | ||||||||
| OSA_Lib_272 | 0.789 | 0.776 | 2 | 0.79 | 0.76 | |||||||
| OSA_Lib_273 | 0.786 | 0.786 | 1 | 0.79 | ||||||||
| OSA_Lib_27 | 0.771 | 0.768 | 2 | 0.77 | 0.77 | |||||||
| OSA_Lib_279 | 0.760 | 0.760 | 1 | 0.76 | ||||||||
| OSA_Lib_278 | 0.758 | 0.758 | 1 | 0.76 | ||||||||
| OSA_Lib_276 | 0.743 | 0.743 | 1 | 0.74 |
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_279 | T09 native IFP available |
T09 selection_import_t09 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -25.5804 | -0.854997 | 20 | 2 | Pose |
| OSA_Lib_272 | T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -24.8223 | -0.798251 | 21 | 0 | Pose |
| OSA_Lib_277 | T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -23.3202 | -0.785071 | 21 | 1 | Pose |
| OSA_Lib_272 | T09 native IFP available |
T09 selection_import_t09 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -28.0447 | -0.921161 | 20 | 1 | Pose |
| OSA_Lib_278 | T09 native IFP available |
T09 selection_import_t09 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -23.5085 | -0.825993 | 20 | 1 | Pose |
| OSA_Lib_276 | T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -26.499 | -1.1309 | 17 | 3 | Pose |
| OSA_Lib_277 | T03 native IFP available |
T03 selection_import_t03 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -26.5027 | -0.839785 | 20 | 1 | Pose |
| OSA_Lib_277 | T14 native IFP available |
T14 selection_import_t14 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -20.825 | -0.64557 | 16 | 5 | Pose |
| OSA_Lib_277 | T17 native IFP available |
T17 selection_import_t17 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -22.6041 | -0.66938 | 20 | 3 | Pose |
| OSA_Lib_277 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.529 | -0.791665 | 19 | 1 | Pose |
| OSA_Lib_273 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.49 | -0.862925 | 19 | 1 | Pose |
| OSA_Lib_277 | T08 native IFP available |
T08 selection_import_t08 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -31.0639 | -0.933033 | 20 | 1 | Pose |
| OSA_Lib_277 | T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -24.6304 | -0.777533 | 17 | 3 | Pose |
| OSA_Lib_279 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.2197 | -0.705441 | 18 | 0 | Pose |
| OSA_Lib_272 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -20.7958 | -0.741395 | 15 | 2 | Pose |
| OSA_Lib_273 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -20.397 | -0.801961 | 16 | 1 | Pose |
| OSA_Lib_27 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.6085 | -0.888092 | 15 | 2 | Pose |
| OSA_Lib_27 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -22.1195 | -0.857054 | 13 | 2 | Pose |
| OSA_Lib_272 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -26.959 | -0.775209 | 14 | 4 | Pose |
| OSA_Lib_279 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -21.6679 | -0.699829 | 15 | 4 | Pose |
| OSA_Lib_278 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -26.5573 | -0.835538 | 16 | 3 | Pose |
| OSA_Lib_276 | T17 native IFP available |
T17 selection_import_t17 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -20.3117 | -0.966822 | 15 | 3 | Pose |