11 compounds in matrix
16 best compound-target hits listed
9 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 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_371 | 0.876 | 0.876 | 1 | 0.88 | ||||||||
| OSA_Lib_371 | 0.858 | 0.858 | 1 | 0.86 | ||||||||
| OSA_Lib_370 | 0.858 | 0.827 | 2 | 0.86 | 0.80 | |||||||
| OSA_Lib_370 | 0.857 | 0.837 | 2 | 0.86 | 0.82 | |||||||
| OSA_Lib_37 | 0.836 | 0.836 | 1 | 0.84 | ||||||||
| OSA_Lib_370 | 0.830 | 0.787 | 3 | 0.83 | 0.79 | 0.74 | ||||||
| OSA_Lib_374 | 0.830 | 0.830 | 1 | 0.83 | ||||||||
| OSA_Lib_376 | 0.823 | 0.823 | 1 | 0.82 | ||||||||
| OSA_Lib_378 | 0.797 | 0.793 | 2 | 0.80 | 0.79 | |||||||
| OSA_Lib_371 | 0.792 | 0.792 | 1 | 0.79 | ||||||||
| OSA_Lib_379 | 0.769 | 0.769 | 1 | 0.77 |
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_371 | T18 native IFP available |
T18 selection_import_t18 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -17.6505 | -0.541372 | 12 | 0 | Pose |
| OSA_Lib_371 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -20.9201 | -0.620836 | 13 | 2 | Pose |
| OSA_Lib_370 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -22.9533 | -0.631217 | 13 | 2 | Pose |
| OSA_Lib_370 | T18 native IFP available |
T18 selection_import_t18 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -17.571 | -0.49314 | 11 | 0 | Pose |
| OSA_Lib_37 | T22 native IFP available |
T22 selection_import_t22 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -15.4688 | -0.934311 | 23 | 11 | Pose |
| OSA_Lib_370 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -23.3409 | -0.652115 | 21 | 2 | Pose |
| OSA_Lib_374 | T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -25.6557 | -0.737716 | 17 | 1 | Pose |
| OSA_Lib_376 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -22.8682 | -0.975206 | 19 | 3 | Pose |
| OSA_Lib_370 | T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -18.4186 | -0.449873 | 12 | 1 | Pose |
| OSA_Lib_378 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.6588 | -0.808638 | 13 | 3 | Pose |
| OSA_Lib_370 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -20.5489 | -0.568221 | 16 | 1 | Pose |
| OSA_Lib_370 | T03 native IFP available |
T03 selection_import_t03 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -23.6865 | -0.651185 | 17 | 0 | Pose |
| OSA_Lib_371 | T16 native IFP available |
T16 selection_import_t16 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -20.133 | -0.599012 | 17 | 2 | Pose |
| OSA_Lib_378 | T16 native IFP available |
T16 selection_import_t16 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -25.5585 | -0.780713 | 12 | 3 | Pose |
| OSA_Lib_379 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -20.5589 | -0.842899 | 12 | 3 | Pose |
| OSA_Lib_370 | T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -20.1388 | -0.537877 | 19 | 1 | Pose |