6 compounds in matrix
8 best compound-target hits listed
8 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 | T09 | T11 | T15 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_315 | 0.859 | 0.834 | 2 | 0.86 | 0.81 | ||||||
| OSA_Lib_315 | 0.856 | 0.856 | 1 | 0.86 | |||||||
| OSA_Lib_315 | 0.855 | 0.855 | 1 | 0.86 | |||||||
| OSA_Lib_315 | 0.812 | 0.790 | 2 | 0.81 | 0.77 | ||||||
| OSA_Lib_315 | 0.802 | 0.802 | 1 | 0.80 | |||||||
| OSA_Lib_315 | 0.793 | 0.793 | 1 | 0.79 |
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_315 | T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -18.7646 | -0.744585 | 19 | 1 | Pose |
| OSA_Lib_315 | T11 native IFP available |
T11 selection_import_t11 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -22.0822 | -0.684429 | 19 | 1 | Pose |
| OSA_Lib_315 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -24.8402 | -0.789342 | 20 | 1 | Pose |
| OSA_Lib_315 | T15 native IFP available |
T15 selection_import_t15 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -23.7311 | -0.699822 | 19 | 2 | Pose |
| OSA_Lib_315 | T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.7204 | -0.75288 | 19 | 1 | Pose |
| OSA_Lib_315 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -26.8666 | -0.851756 | 19 | 1 | Pose |
| OSA_Lib_315 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.5568 | -0.582632 | 14 | 2 | Pose |
| OSA_Lib_315 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -22.5138 | -0.639606 | 19 | 1 | Pose |