12 compounds in matrix
12 best compound-target hits listed
4 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 | T03 | T08 | T15 | T16 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_160 | 0.854 | 0.854 | 1 | 0.85 | |||
| OSA_Lib_166 | 0.835 | 0.835 | 1 | 0.84 | |||
| OSA_Lib_16 | 0.831 | 0.831 | 1 | 0.83 | |||
| OSA_Lib_214 | 0.803 | 0.803 | 1 | 0.80 | |||
| OSA_Lib_160 | 0.790 | 0.790 | 1 | 0.79 | |||
| OSA_Lib_118 | 0.786 | 0.786 | 1 | 0.79 | |||
| OSA_Lib_16 | 0.780 | 0.780 | 1 | 0.78 | |||
| OSA_Lib_160 | 0.780 | 0.780 | 1 | 0.78 | |||
| OSA_Lib_162 | 0.780 | 0.780 | 1 | 0.78 | |||
| OSA_Lib_168 | 0.774 | 0.774 | 1 | 0.77 | |||
| OSA_Lib_163 | 0.769 | 0.769 | 1 | 0.77 | |||
| OSA_Lib_168 | 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_160 | T08 native IFP available |
T08 selection_import_t08 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -31.4363 | -1.18868 | 17 | 2 | Pose |
| OSA_Lib_166 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.6297 | -0.849575 | 14 | 7 | Pose |
| OSA_Lib_16 | T03 native IFP available |
T03 selection_import_t03 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -23.6443 | -0.856642 | 19 | 0 | Pose |
| OSA_Lib_214 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -25.7316 | -0.901724 | 14 | 2 | Pose |
| OSA_Lib_160 | T16 native IFP available |
T16 selection_import_t16 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -23.1027 | -0.855975 | 12 | 3 | Pose |
| OSA_Lib_118 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.2489 | -0.926927 | 13 | 2 | Pose |
| OSA_Lib_160 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -25.1667 | -0.924139 | 12 | 2 | Pose |
| OSA_Lib_162 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -23.4066 | -0.870539 | 12 | 2 | Pose |
| OSA_Lib_16 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -24.6671 | -0.779273 | 12 | 2 | Pose |
| OSA_Lib_168 | T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.7738 | -0.899613 | 14 | 2 | Pose |
| OSA_Lib_163 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -24.3175 | -0.906552 | 12 | 3 | Pose |
| OSA_Lib_168 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -21.6616 | -1.01147 | 14 | 3 | Pose |