15 compounds in matrix
16 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 | T02 | T15 | T16 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_198 | 0.846 | 0.846 | 1 | 0.85 | |||||
| OSA_Lib_191 | 0.844 | 0.844 | 1 | 0.84 | |||||
| OSA_Lib_190 | 0.835 | 0.835 | 1 | 0.84 | |||||
| OSA_Lib_199 | 0.827 | 0.827 | 1 | 0.83 | |||||
| OSA_Lib_193 | 0.820 | 0.820 | 1 | 0.82 | |||||
| OSA_Lib_199 | 0.820 | 0.820 | 1 | 0.82 | |||||
| OSA_Lib_191 | 0.819 | 0.819 | 1 | 0.82 | |||||
| OSA_Lib_193 | 0.817 | 0.817 | 1 | 0.82 | |||||
| OSA_Lib_192 | 0.809 | 0.809 | 1 | 0.81 | |||||
| OSA_Lib_197 | 0.809 | 0.809 | 1 | 0.81 | |||||
| OSA_Lib_198 | 0.809 | 0.804 | 2 | 0.80 | 0.81 | ||||
| OSA_Lib_19 | 0.798 | 0.798 | 1 | 0.80 | |||||
| OSA_Lib_191 | 0.795 | 0.795 | 1 | 0.80 | |||||
| OSA_Lib_193 | 0.782 | 0.782 | 1 | 0.78 | |||||
| OSA_Lib_197 | 0.773 | 0.773 | 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_198 | T22 native IFP available |
T22 selection_import_t22 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -24.1532 | -0.958348 | 22 | 6 | Pose |
| OSA_Lib_191 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -22.0635 | -0.748051 | 19 | 2 | Pose |
| OSA_Lib_190 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -21.7072 | -0.691199 | 18 | 1 | Pose |
| OSA_Lib_199 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -15.603 | -0.717172 | 22 | 1 | Pose |
| OSA_Lib_193 | T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.393 | -0.710564 | 17 | 2 | Pose |
| OSA_Lib_199 | T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -23.4977 | -0.756697 | 20 | 1 | Pose |
| OSA_Lib_191 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -21.0502 | -0.736866 | 18 | 2 | Pose |
| OSA_Lib_193 | T22 native IFP available |
T22 selection_import_t22 |
0.817 | 1.000 | 0.476 | native_similarity | final_rank_score | -22.5961 | -0.901222 | 23 | 5 | Pose |
| OSA_Lib_192 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.7335 | -0.805934 | 19 | 3 | Pose |
| OSA_Lib_197 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.5941 | -0.860973 | 19 | 2 | Pose |
| OSA_Lib_198 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -24.9639 | -0.872637 | 19 | 3 | Pose |
| OSA_Lib_198 | T01 native IFP available |
T01 selection_import_t01 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -28.0722 | -0.94305 | 18 | 3 | Pose |
| OSA_Lib_19 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -17.8656 | -0.756466 | 18 | 1 | Pose |
| OSA_Lib_191 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -20.1524 | -0.652602 | 16 | 1 | Pose |
| OSA_Lib_193 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -23.9951 | -0.678321 | 14 | 2 | Pose |
| OSA_Lib_197 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -20.9519 | -0.696535 | 17 | 2 | Pose |