4 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 | T03 | T11 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_136 | 0.871 | 0.871 | 1 | 0.87 | |||||
| OSA_Lib_136 | 0.855 | 0.804 | 3 | 0.86 | 0.80 | 0.76 | |||
| OSA_Lib_136 | 0.830 | 0.830 | 1 | 0.83 | |||||
| OSA_Lib_136 | 0.758 | 0.758 | 1 | 0.76 |
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_136 | T03 native IFP available |
T03 selection_import_t03 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.0414 | -0.778277 | 22 | 1 | Pose |
| OSA_Lib_136 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -19.497 | -0.771589 | 20 | 2 | Pose |
| OSA_Lib_136 | T11 native IFP available |
T11 selection_import_t11 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -22.7481 | -0.706397 | 22 | 2 | Pose |
| OSA_Lib_136 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -22.9655 | -0.736673 | 18 | 2 | Pose |
| OSA_Lib_136 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -19.2818 | -0.632785 | 13 | 2 | Pose |
| OSA_Lib_136 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -22.2325 | -0.68149 | 16 | 2 | Pose |