2 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 | T02 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_272 | 0.861 | 0.855 | 2 | 0.86 | 0.85 | ||
| OSA_Lib_272 | 0.789 | 0.776 | 2 | 0.79 | 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_272 | T02 native IFP available |
T02 selection_import_t02 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -24.8223 | -0.798251 | 21 | 0 | Pose |
| OSA_Lib_272 | T09 native IFP available |
T09 selection_import_t09 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -28.0447 | -0.921161 | 20 | 1 | Pose |
| OSA_Lib_272 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -20.7958 | -0.741395 | 15 | 2 | Pose |
| OSA_Lib_272 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -26.959 | -0.775209 | 14 | 4 | Pose |