6 compounds in matrix
13 best compound-target hits listed
13 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 | T02 | T03 | T05 | T08 | T09 | T11 | T14 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_316 | 0.953 | 0.861 | 2 | 0.77 | 0.95 | |||||||||||
| OSA_Lib_316 | 0.863 | 0.837 | 5 | 0.82 | 0.86 | 0.84 | 0.86 | 0.81 | ||||||||
| OSA_Lib_316 | 0.839 | 0.806 | 2 | 0.77 | 0.84 | |||||||||||
| OSA_Lib_316 | 0.836 | 0.836 | 1 | 0.84 | ||||||||||||
| OSA_Lib_316 | 0.801 | 0.798 | 2 | 0.80 | 0.80 | |||||||||||
| OSA_Lib_316 | 0.780 | 0.780 | 1 | 0.78 |
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_316 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -21.4711 | -0.634846 | 12 | 3 | Pose |
| OSA_Lib_316 | T09 native IFP available |
T09 selection_import_t09 |
0.863 | 1.000 | 0.607 | native_similarity | final_rank_score | -30.2859 | -1.02026 | 21 | 4 | Pose |
| OSA_Lib_316 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -27.9 | -0.961676 | 18 | 4 | Pose |
| OSA_Lib_316 | T22 native IFP available |
T22 selection_import_t22 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -30.7953 | -1.09573 | 22 | 5 | Pose |
| OSA_Lib_316 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -26.939 | -0.881218 | 17 | 4 | Pose |
| OSA_Lib_316 | T17 native IFP available |
T17 selection_import_t17 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -24.3514 | -0.815062 | 20 | 3 | Pose |
| OSA_Lib_316 | T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -26.4296 | -0.95211 | 24 | 2 | Pose |
| OSA_Lib_316 | T11 native IFP available |
T11 selection_import_t11 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -24.6775 | -0.938418 | 20 | 2 | Pose |
| OSA_Lib_316 | T08 native IFP available |
T08 selection_import_t08 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -30.1842 | -1.04391 | 17 | 1 | Pose |
| OSA_Lib_316 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -22.6266 | -0.803506 | 16 | 3 | Pose |
| OSA_Lib_316 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -18.5636 | -0.686235 | 14 | 4 | Pose |
| OSA_Lib_316 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.9757 | -0.732981 | 14 | 6 | Pose |
| OSA_Lib_316 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -25.7562 | -0.853496 | 16 | 3 | Pose |