19 compounds in matrix
21 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 | T11 | T15 | T16 | T17 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_133 | 0.937 | 0.937 | 1 | 0.94 | ||||||||
| OSA_Lib_136 | 0.871 | 0.871 | 1 | 0.87 | ||||||||
| OSA_Lib_136 | 0.855 | 0.804 | 3 | 0.86 | 0.80 | 0.76 | ||||||
| OSA_Lib_137 | 0.848 | 0.848 | 1 | 0.85 | ||||||||
| OSA_Lib_13 | 0.835 | 0.835 | 1 | 0.84 | ||||||||
| OSA_Lib_131 | 0.833 | 0.833 | 1 | 0.83 | ||||||||
| OSA_Lib_137 | 0.832 | 0.832 | 1 | 0.83 | ||||||||
| OSA_Lib_136 | 0.830 | 0.830 | 1 | 0.83 | ||||||||
| OSA_Lib_135 | 0.813 | 0.813 | 1 | 0.81 | ||||||||
| OSA_Lib_139 | 0.813 | 0.813 | 1 | 0.81 | ||||||||
| OSA_Lib_133 | 0.804 | 0.804 | 1 | 0.80 | ||||||||
| OSA_Lib_131 | 0.789 | 0.789 | 1 | 0.79 | ||||||||
| OSA_Lib_134 | 0.789 | 0.789 | 1 | 0.79 | ||||||||
| OSA_Lib_13 | 0.782 | 0.782 | 1 | 0.78 | ||||||||
| OSA_Lib_133 | 0.780 | 0.780 | 1 | 0.78 | ||||||||
| OSA_Lib_136 | 0.758 | 0.758 | 1 | 0.76 | ||||||||
| OSA_Lib_131 | 0.745 | 0.745 | 1 | 0.74 | ||||||||
| OSA_Lib_132 | 0.745 | 0.745 | 1 | 0.74 | ||||||||
| OSA_Lib_133 | 0.733 | 0.733 | 1 | 0.73 |
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_133 | T17 native IFP available |
T17 selection_import_t17 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -23.7377 | -0.710771 | 17 | 3 | Pose |
| OSA_Lib_136 | T03 native IFP available |
T03 selection_import_t03 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.0414 | -0.778277 | 22 | 1 | Pose |
| OSA_Lib_136 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -19.497 | -0.771589 | 20 | 2 | Pose |
| OSA_Lib_137 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -28.4302 | -0.786043 | 17 | 1 | Pose |
| OSA_Lib_13 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -21.2614 | -0.701971 | 18 | 1 | Pose |
| OSA_Lib_131 | T22 native IFP available |
T22 selection_import_t22 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -29.9538 | -0.894482 | 24 | 3 | Pose |
| OSA_Lib_137 | T17 native IFP available |
T17 selection_import_t17 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -21.9591 | -0.69662 | 17 | 4 | Pose |
| OSA_Lib_136 | T11 native IFP available |
T11 selection_import_t11 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -22.7481 | -0.706397 | 22 | 2 | Pose |
| OSA_Lib_135 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -16.2099 | -0.607878 | 14 | 1 | Pose |
| OSA_Lib_139 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -16.9704 | -0.629134 | 14 | 1 | Pose |
| OSA_Lib_133 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.7077 | -0.734527 | 16 | 2 | Pose |
| OSA_Lib_136 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -22.9655 | -0.736673 | 18 | 2 | Pose |
| OSA_Lib_134 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -23.3432 | -0.711752 | 15 | 2 | Pose |
| OSA_Lib_131 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.3989 | -0.767665 | 15 | 5 | Pose |
| OSA_Lib_13 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -22.1894 | -0.720763 | 14 | 1 | Pose |
| OSA_Lib_133 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -18.2298 | -0.636976 | 12 | 4 | Pose |
| OSA_Lib_136 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -19.2818 | -0.632785 | 13 | 2 | Pose |
| OSA_Lib_136 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -22.2325 | -0.68149 | 16 | 2 | Pose |
| OSA_Lib_132 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -19.0994 | -0.710019 | 14 | 2 | Pose |
| OSA_Lib_131 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -24.385 | -0.726387 | 14 | 4 | Pose |
| OSA_Lib_133 | T16 native IFP available |
T16 selection_import_t16 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -26.558 | -0.716657 | 11 | 2 | Pose |