5 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_228 | 0.837 | 0.837 | 1 | 0.84 | |||||
| OSA_Lib_228 | 0.834 | 0.834 | 1 | 0.83 | |||||
| OSA_Lib_228 | 0.824 | 0.824 | 1 | 0.82 | |||||
| OSA_Lib_228 | 0.802 | 0.802 | 1 | 0.80 | |||||
| OSA_Lib_228 | 0.799 | 0.798 | 2 | 0.80 | 0.80 |
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_228 | T03 native IFP available |
T03 selection_import_t03 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -22.9737 | -0.812916 | 19 | 1 | Pose |
| OSA_Lib_228 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -25.5571 | -0.790681 | 20 | 1 | Pose |
| OSA_Lib_228 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -17.5529 | -0.555828 | 11 | 3 | Pose |
| OSA_Lib_228 | T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -24.352 | -0.791555 | 17 | 1 | Pose |
| OSA_Lib_228 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -21.7794 | -0.700144 | 15 | 2 | Pose |
| OSA_Lib_228 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -21.53 | -0.72627 | 18 | 2 | Pose |