4 compounds in matrix
5 best compound-target hits listed
5 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 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|
| OSA_Lib_222 | 0.850 | 0.804 | 2 | 0.85 | 0.76 | |||
| OSA_Lib_222 | 0.835 | 0.835 | 1 | 0.83 | ||||
| OSA_Lib_222 | 0.798 | 0.798 | 1 | 0.80 | ||||
| OSA_Lib_222 | 0.798 | 0.798 | 1 | 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_222 | T03 native IFP available |
T03 selection_import_t03 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -24.4334 | -0.827578 | 22 | 0 | Pose |
| OSA_Lib_222 | T17 native IFP available |
T17 selection_import_t17 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -17.8542 | -0.635379 | 21 | 3 | Pose |
| OSA_Lib_222 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -22.4674 | -0.849326 | 18 | 2 | Pose |
| OSA_Lib_222 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -16.0094 | -0.766017 | 18 | 2 | Pose |
| OSA_Lib_222 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.5602 | -0.676025 | 16 | 2 | Pose |