4 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 | T03 | T15 | T16 | T17 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_232 | 0.841 | 0.841 | 1 | 0.84 | |||
| OSA_Lib_232 | 0.836 | 0.836 | 1 | 0.84 | |||
| OSA_Lib_232 | 0.827 | 0.827 | 1 | 0.83 | |||
| OSA_Lib_232 | 0.789 | 0.789 | 1 | 0.79 |
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_232 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -22.1825 | -0.686204 | 17 | 2 | Pose |
| OSA_Lib_232 | T17 native IFP available |
T17 selection_import_t17 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -22.7242 | -0.639314 | 20 | 3 | Pose |
| OSA_Lib_232 | T16 native IFP available |
T16 selection_import_t16 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -19.7774 | -0.596456 | 18 | 1 | Pose |
| OSA_Lib_232 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -24.9525 | -0.62489 | 15 | 4 | Pose |