3 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 | T03 | T15 | T16 |
|---|---|---|---|---|---|---|
| OSA_Lib_178 | 0.816 | 0.816 | 1 | 0.82 | ||
| OSA_Lib_178 | 0.797 | 0.797 | 1 | 0.80 | ||
| OSA_Lib_178 | 0.776 | 0.776 | 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_178 | T03 native IFP available |
T03 selection_import_t03 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.0202 | -0.745003 | 19 | 1 | Pose |
| OSA_Lib_178 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.3161 | -0.707712 | 18 | 1 | Pose |
| OSA_Lib_178 | T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -21.3562 | -0.657173 | 16 | 2 | Pose |