19 compounds in matrix
21 best compound-target hits listed
10 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 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_245 | 0.872 | 0.872 | 1 | 0.87 | |||||||||
| OSA_Lib_240 | 0.856 | 0.856 | 1 | 0.86 | |||||||||
| OSA_Lib_245 | 0.855 | 0.855 | 1 | 0.86 | |||||||||
| OSA_Lib_241 | 0.840 | 0.840 | 1 | 0.84 | |||||||||
| OSA_Lib_240 | 0.835 | 0.835 | 1 | 0.84 | |||||||||
| OSA_Lib_242 | 0.834 | 0.818 | 2 | 0.80 | 0.83 | ||||||||
| OSA_Lib_240 | 0.831 | 0.831 | 1 | 0.83 | |||||||||
| OSA_Lib_241 | 0.830 | 0.830 | 1 | 0.83 | |||||||||
| OSA_Lib_246 | 0.830 | 0.830 | 1 | 0.83 | |||||||||
| OSA_Lib_246 | 0.824 | 0.824 | 1 | 0.82 | |||||||||
| OSA_Lib_244 | 0.815 | 0.815 | 1 | 0.82 | |||||||||
| OSA_Lib_249 | 0.809 | 0.809 | 2 | 0.81 | 0.81 | ||||||||
| OSA_Lib_242 | 0.804 | 0.804 | 1 | 0.80 | |||||||||
| OSA_Lib_247 | 0.801 | 0.801 | 1 | 0.80 | |||||||||
| OSA_Lib_246 | 0.797 | 0.797 | 1 | 0.80 | |||||||||
| OSA_Lib_241 | 0.793 | 0.793 | 1 | 0.79 | |||||||||
| OSA_Lib_243 | 0.786 | 0.786 | 1 | 0.79 | |||||||||
| OSA_Lib_240 | 0.776 | 0.776 | 1 | 0.78 | |||||||||
| OSA_Lib_240 | 0.764 | 0.764 | 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_245 | T01 native IFP available |
T01 selection_import_t01 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -28.6683 | -0.721526 | 22 | 1 | Pose |
| OSA_Lib_240 | T22 native IFP available |
T22 selection_import_t22 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -29.3871 | -0.89003 | 18 | 6 | Pose |
| OSA_Lib_245 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -24.1484 | -0.714665 | 20 | 3 | Pose |
| OSA_Lib_241 | T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -22.7071 | -0.669135 | 15 | 1 | Pose |
| OSA_Lib_240 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -27.8096 | -0.733456 | 18 | 2 | Pose |
| OSA_Lib_242 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -22.2202 | -0.723879 | 20 | 1 | Pose |
| OSA_Lib_240 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -19.0836 | -0.543263 | 10 | 3 | Pose |
| OSA_Lib_241 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -22.3227 | -0.714359 | 21 | 0 | Pose |
| OSA_Lib_246 | T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -24.4199 | -0.787379 | 21 | 1 | Pose |
| OSA_Lib_246 | T03 native IFP available |
T03 selection_import_t03 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -24.6908 | -0.850919 | 21 | 0 | Pose |
| OSA_Lib_244 | T17 native IFP available |
T17 selection_import_t17 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -20.1053 | -0.604617 | 16 | 3 | Pose |
| OSA_Lib_249 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.3155 | -0.77713 | 19 | 1 | Pose |
| OSA_Lib_249 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.0874 | -0.776677 | 19 | 1 | Pose |
| OSA_Lib_242 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -22.9233 | -0.730896 | 16 | 3 | Pose |
| OSA_Lib_242 | T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.1631 | -0.73225 | 17 | 0 | Pose |
| OSA_Lib_247 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -22.114 | -0.629109 | 17 | 2 | Pose |
| OSA_Lib_246 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.5301 | -0.728441 | 13 | 2 | Pose |
| OSA_Lib_241 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.479 | -0.694403 | 14 | 2 | Pose |
| OSA_Lib_243 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.4442 | -0.783066 | 16 | 1 | Pose |
| OSA_Lib_240 | T16 native IFP available |
T16 selection_import_t16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -24.3379 | -0.730899 | 16 | 3 | Pose |
| OSA_Lib_240 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.7247 | -0.629745 | 11 | 3 | Pose |