5 compounds in matrix
5 best compound-target hits listed
5 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 | T15 | T16 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| OSA_Lib_240 | 0.856 | 0.856 | 1 | 0.86 | ||||
| OSA_Lib_240 | 0.835 | 0.835 | 1 | 0.84 | ||||
| OSA_Lib_240 | 0.831 | 0.831 | 1 | 0.83 | ||||
| OSA_Lib_240 | 0.776 | 0.776 | 1 | 0.78 | ||||
| OSA_Lib_240 | 0.764 | 0.764 | 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_240 | T22 native IFP available |
T22 selection_import_t22 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -29.3871 | -0.89003 | 18 | 6 | Pose |
| OSA_Lib_240 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -27.8096 | -0.733456 | 18 | 2 | Pose |
| OSA_Lib_240 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -19.0836 | -0.543263 | 10 | 3 | Pose |
| OSA_Lib_240 | T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -24.3379 | -0.730899 | 16 | 3 | Pose |
| OSA_Lib_240 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.7247 | -0.629745 | 11 | 3 | Pose |