4 compounds in matrix
4 best compound-target hits listed
4 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 | T17 | T20 |
|---|---|---|---|---|---|---|---|
| OSA_Lib_221 | 0.841 | 0.841 | 1 | 0.84 | |||
| OSA_Lib_221 | 0.830 | 0.830 | 1 | 0.83 | |||
| OSA_Lib_221 | 0.827 | 0.827 | 1 | 0.83 | |||
| OSA_Lib_221 | 0.809 | 0.809 | 1 | 0.81 |
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_221 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -19.2125 | -0.511812 | 13 | 2 | Pose |
| OSA_Lib_221 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -17.5696 | -0.724157 | 21 | 2 | Pose |
| OSA_Lib_221 | T17 native IFP available |
T17 selection_import_t17 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -16.7535 | -0.63384 | 18 | 4 | Pose |
| OSA_Lib_221 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -19.8398 | -0.729625 | 19 | 1 | Pose |