12 compounds in matrix
18 best compound-target hits listed
8 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_252 | 0.860 | 0.832 | 3 | 0.86 | 0.84 | 0.79 | |||||
| OSA_Lib_252 | 0.855 | 0.842 | 2 | 0.85 | 0.83 | ||||||
| OSA_Lib_253 | 0.848 | 0.848 | 1 | 0.85 | |||||||
| OSA_Lib_254 | 0.840 | 0.840 | 1 | 0.84 | |||||||
| OSA_Lib_252 | 0.837 | 0.831 | 2 | 0.82 | 0.84 | ||||||
| OSA_Lib_253 | 0.830 | 0.812 | 3 | 0.80 | 0.80 | 0.83 | |||||
| OSA_Lib_253 | 0.823 | 0.823 | 1 | 0.82 | |||||||
| OSA_Lib_254 | 0.819 | 0.819 | 1 | 0.82 | |||||||
| OSA_Lib_255 | 0.819 | 0.819 | 1 | 0.82 | |||||||
| OSA_Lib_25 | 0.803 | 0.803 | 1 | 0.80 | |||||||
| OSA_Lib_254 | 0.771 | 0.771 | 1 | 0.77 | |||||||
| OSA_Lib_253 | 0.760 | 0.760 | 1 | 0.76 |
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_252 | T02 native IFP available |
T02 selection_import_t02 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -29.8314 | -0.69943 | 18 | 1 | Pose |
| OSA_Lib_252 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.7846 | -0.726983 | 19 | 0 | Pose |
| OSA_Lib_253 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.6084 | -0.738174 | 17 | 1 | Pose |
| OSA_Lib_252 | T03 native IFP available |
T03 selection_import_t03 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -22.7585 | -0.763312 | 20 | 0 | Pose |
| OSA_Lib_254 | T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.3563 | -0.740026 | 17 | 2 | Pose |
| OSA_Lib_252 | T16 native IFP available |
T16 selection_import_t16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -21.3344 | -0.689889 | 16 | 1 | Pose |
| OSA_Lib_252 | T20 native IFP available |
T20 selection_import_t20 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -20.642 | -0.582162 | 15 | 2 | Pose |
| OSA_Lib_253 | T20 native IFP available |
T20 selection_import_t20 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -16.8562 | -0.56442 | 15 | 1 | Pose |
| OSA_Lib_252 | T15 native IFP available |
T15 selection_import_t15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -21.5444 | -0.677867 | 16 | 1 | Pose |
| OSA_Lib_253 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -24.9123 | -0.845971 | 17 | 1 | Pose |
| OSA_Lib_255 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -22.1302 | -0.784145 | 18 | 1 | Pose |
| OSA_Lib_254 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -23.1342 | -0.770436 | 18 | 1 | Pose |
| OSA_Lib_253 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -20.6946 | -0.651223 | 19 | 1 | Pose |
| OSA_Lib_25 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -23.2121 | -0.909682 | 14 | 2 | Pose |
| OSA_Lib_253 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -25.5658 | -0.69535 | 17 | 2 | Pose |
| OSA_Lib_252 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.2379 | -0.636106 | 14 | 1 | Pose |
| OSA_Lib_254 | T16 native IFP available |
T16 selection_import_t16 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -21.7001 | -0.671379 | 18 | 0 | Pose |
| OSA_Lib_253 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -18.8883 | -0.679853 | 15 | 2 | Pose |