6 compounds in matrix
7 best compound-target hits listed
7 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 | T11 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_227 | 0.834 | 0.834 | 1 | 0.83 | ||||||
| OSA_Lib_227 | 0.823 | 0.823 | 1 | 0.82 | ||||||
| OSA_Lib_227 | 0.820 | 0.814 | 2 | 0.81 | 0.82 | |||||
| OSA_Lib_227 | 0.820 | 0.820 | 1 | 0.82 | ||||||
| OSA_Lib_227 | 0.802 | 0.802 | 1 | 0.80 | ||||||
| OSA_Lib_227 | 0.801 | 0.801 | 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_227 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -21.36 | -0.750792 | 16 | 2 | Pose |
| OSA_Lib_227 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.5943 | -0.769084 | 19 | 1 | Pose |
| OSA_Lib_227 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -22.4643 | -0.662206 | 15 | 2 | Pose |
| OSA_Lib_227 | T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -19.0049 | -0.772931 | 20 | 1 | Pose |
| OSA_Lib_227 | T11 native IFP available |
T11 selection_import_t11 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.4603 | -0.667348 | 17 | 2 | Pose |
| OSA_Lib_227 | T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -26.5506 | -0.856316 | 18 | 3 | Pose |
| OSA_Lib_227 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.423 | -0.700134 | 17 | 2 | Pose |