2 compounds in matrix
3 best compound-target hits listed
3 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 | T22 |
|---|---|---|---|---|---|---|
| OSA_Lib_198 | 0.846 | 0.846 | 1 | 0.85 | ||
| OSA_Lib_198 | 0.809 | 0.804 | 2 | 0.80 | 0.81 |
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_198 | T22 native IFP available |
T22 selection_import_t22 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -24.1532 | -0.958348 | 22 | 6 | Pose |
| OSA_Lib_198 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.9639 | -0.872637 | 19 | 3 | Pose |
| OSA_Lib_198 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -28.0722 | -0.94305 | 18 | 3 | Pose |