17 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 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_26 | 0.860 | 0.860 | 1 | 0.86 | ||||||||
| OSA_Lib_263 | 0.855 | 0.855 | 1 | 0.86 | ||||||||
| OSA_Lib_264 | 0.852 | 0.852 | 1 | 0.85 | ||||||||
| OSA_Lib_26 | 0.846 | 0.815 | 3 | 0.80 | 0.80 | 0.85 | ||||||
| OSA_Lib_263 | 0.840 | 0.836 | 2 | 0.84 | 0.83 | |||||||
| OSA_Lib_263 | 0.827 | 0.827 | 1 | 0.83 | ||||||||
| OSA_Lib_266 | 0.818 | 0.818 | 1 | 0.82 | ||||||||
| OSA_Lib_263 | 0.817 | 0.817 | 1 | 0.82 | ||||||||
| OSA_Lib_263 | 0.816 | 0.816 | 1 | 0.82 | ||||||||
| OSA_Lib_260 | 0.811 | 0.811 | 1 | 0.81 | ||||||||
| OSA_Lib_265 | 0.811 | 0.811 | 1 | 0.81 | ||||||||
| OSA_Lib_263 | 0.809 | 0.802 | 2 | 0.80 | 0.81 | |||||||
| OSA_Lib_265 | 0.804 | 0.804 | 1 | 0.80 | ||||||||
| OSA_Lib_26 | 0.802 | 0.802 | 1 | 0.80 | ||||||||
| OSA_Lib_266 | 0.795 | 0.795 | 1 | 0.80 | ||||||||
| OSA_Lib_26 | 0.789 | 0.789 | 1 | 0.79 | ||||||||
| OSA_Lib_264 | 0.766 | 0.766 | 1 | 0.77 |
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_26 | T17 native IFP available |
T17 selection_import_t17 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -20.4431 | -0.695238 | 16 | 3 | Pose |
| OSA_Lib_263 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -28.4625 | -0.744747 | 20 | 1 | Pose |
| OSA_Lib_264 | T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -24.0953 | -0.68486 | 15 | 2 | Pose |
| OSA_Lib_26 | T22 native IFP available |
T22 selection_import_t22 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -29.3078 | -0.967616 | 18 | 5 | Pose |
| OSA_Lib_263 | T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.1535 | -0.63391 | 17 | 1 | Pose |
| OSA_Lib_263 | T16 native IFP available |
T16 selection_import_t16 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -23.1669 | -0.629107 | 17 | 1 | Pose |
| OSA_Lib_263 | T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -23.7002 | -0.715702 | 20 | 1 | Pose |
| OSA_Lib_266 | T15 native IFP available |
T15 selection_import_t15 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.8592 | -0.737032 | 13 | 3 | Pose |
| OSA_Lib_263 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -18.7757 | -0.512061 | 12 | 3 | Pose |
| OSA_Lib_263 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -26.7962 | -0.750136 | 19 | 1 | Pose |
| OSA_Lib_265 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -22.9115 | -0.68237 | 17 | 2 | Pose |
| OSA_Lib_260 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -19.089 | -0.751878 | 17 | 3 | Pose |
| OSA_Lib_263 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.1412 | -0.618458 | 15 | 1 | Pose |
| OSA_Lib_265 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.7376 | -0.679368 | 16 | 1 | Pose |
| OSA_Lib_26 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -24.3655 | -0.81667 | 16 | 5 | Pose |
| OSA_Lib_26 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -26.2889 | -0.883569 | 19 | 2 | Pose |
| OSA_Lib_263 | T17 native IFP available |
T17 selection_import_t17 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -23.2254 | -0.608123 | 22 | 1 | Pose |
| OSA_Lib_26 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -26.3644 | -0.803398 | 16 | 3 | Pose |
| OSA_Lib_266 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -21.9645 | -0.695671 | 16 | 2 | Pose |
| OSA_Lib_26 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -21.5821 | -0.684866 | 10 | 1 | Pose |
| OSA_Lib_264 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -22.2947 | -0.659609 | 13 | 2 | Pose |