9 compounds in matrix
12 best compound-target hits listed
7 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 | T05 | T10 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_108 | 0.859 | 0.859 | 1 | 0.86 | ||||||
| OSA_Lib_109 | 0.859 | 0.838 | 2 | 0.82 | 0.86 | |||||
| OSA_Lib_109 | 0.838 | 0.838 | 1 | 0.84 | ||||||
| OSA_Lib_109 | 0.827 | 0.827 | 1 | 0.83 | ||||||
| OSA_Lib_107 | 0.824 | 0.824 | 1 | 0.82 | ||||||
| OSA_Lib_101 | 0.820 | 0.814 | 2 | 0.81 | 0.82 | |||||
| OSA_Lib_100 | 0.810 | 0.810 | 1 | 0.81 | ||||||
| OSA_Lib_10 | 0.790 | 0.785 | 2 | 0.78 | 0.79 | |||||
| OSA_Lib_103 | 0.763 | 0.763 | 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_108 | T02 native IFP available |
T02 selection_import_t02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -11.304 | -0.758321 | 19 | 2 | Pose |
| OSA_Lib_109 | T10 native IFP available |
T10 selection_import_t10 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.7988 | -0.73235 | 13 | 7 | Pose |
| OSA_Lib_109 | T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -11.7151 | -0.713329 | 19 | 1 | Pose |
| OSA_Lib_109 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -15.6596 | -0.718412 | 20 | 2 | Pose |
| OSA_Lib_107 | T22 native IFP available |
T22 selection_import_t22 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -15.5594 | -0.957343 | 19 | 7 | Pose |
| OSA_Lib_101 | T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.3976 | -0.754139 | 20 | 1 | Pose |
| OSA_Lib_109 | T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.2351 | -0.792448 | 11 | 5 | Pose |
| OSA_Lib_100 | T22 native IFP available |
T22 selection_import_t22 |
0.810 | 1.000 | 0.456 | native_similarity | final_rank_score | -19.9226 | -0.968992 | 21 | 6 | Pose |
| OSA_Lib_101 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -17.7342 | -0.751004 | 19 | 1 | Pose |
| OSA_Lib_10 | T16 native IFP available |
T16 selection_import_t16 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -22.5798 | -0.909033 | 12 | 2 | Pose |
| OSA_Lib_10 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -23.5327 | -0.945157 | 12 | 2 | Pose |
| OSA_Lib_103 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -25.1701 | -0.816257 | 14 | 3 | Pose |