3 compounds in matrix
4 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 | T15 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_409 | 0.891 | 0.844 | 2 | 0.80 | 0.89 | ||
| OSA_Lib_40 | 0.826 | 0.826 | 1 | 0.83 | |||
| OSA_Lib_40 | 0.777 | 0.777 | 1 | 0.78 |
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_409 | T21 native IFP available |
T21 selection_import_t21 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -26.22 | -0.909989 | 16 | 5 | Pose |
| OSA_Lib_40 | T22 native IFP available |
T22 selection_import_t22 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -18.4359 | -0.959896 | 22 | 11 | Pose |
| OSA_Lib_409 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -26.1105 | -0.882816 | 13 | 2 | Pose |
| OSA_Lib_40 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -16.1221 | -0.621667 | 13 | 3 | Pose |