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 | T03 | T15 | T16 | T17 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_223 | 0.838 | 0.838 | 1 | 0.84 | |||||
| OSA_Lib_223 | 0.835 | 0.812 | 2 | 0.79 | 0.84 | ||||
| OSA_Lib_223 | 0.816 | 0.816 | 1 | 0.82 | |||||
| OSA_Lib_223 | 0.780 | 0.780 | 1 | 0.78 | |||||
| OSA_Lib_223 | 0.777 | 0.777 | 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_223 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -22.4107 | -0.699568 | 21 | 2 | Pose |
| OSA_Lib_223 | T22 native IFP available |
T22 selection_import_t22 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -28.727 | -0.824362 | 22 | 4 | Pose |
| OSA_Lib_223 | T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -23.7216 | -0.574683 | 21 | 2 | Pose |
| OSA_Lib_223 | T16 native IFP available |
T16 selection_import_t16 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -24.88 | -0.688618 | 18 | 3 | Pose |
| OSA_Lib_223 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -23.2661 | -0.764584 | 18 | 5 | Pose |
| OSA_Lib_223 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -18.0771 | -0.543724 | 13 | 3 | Pose |