10 compounds in matrix
10 best compound-target hits listed
5 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 | T15 | T16 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|
| OSA_Lib_129 | 0.850 | 0.850 | 1 | 0.85 | ||||
| OSA_Lib_120 | 0.816 | 0.816 | 1 | 0.82 | ||||
| OSA_Lib_127 | 0.804 | 0.804 | 1 | 0.80 | ||||
| OSA_Lib_12 | 0.803 | 0.803 | 1 | 0.80 | ||||
| OSA_Lib_174 | 0.803 | 0.803 | 1 | 0.80 | ||||
| OSA_Lib_120 | 0.801 | 0.801 | 1 | 0.80 | ||||
| OSA_Lib_126 | 0.801 | 0.801 | 1 | 0.80 | ||||
| OSA_Lib_124 | 0.797 | 0.797 | 1 | 0.80 | ||||
| OSA_Lib_120 | 0.773 | 0.773 | 1 | 0.77 | ||||
| OSA_Lib_120 | 0.723 | 0.723 | 1 | 0.72 |
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_129 | T01 native IFP available |
T01 selection_import_t01 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -26.6536 | -0.831661 | 20 | 1 | Pose |
| OSA_Lib_120 | T22 native IFP available |
T22 selection_import_t22 |
0.816 | 1.000 | 0.476 | native_similarity | final_rank_score | -28.8016 | -1.00183 | 17 | 7 | Pose |
| OSA_Lib_127 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.3368 | -0.707217 | 16 | 1 | Pose |
| OSA_Lib_174 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -22.7235 | -0.853348 | 14 | 2 | Pose |
| OSA_Lib_12 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -25.4528 | -0.880061 | 14 | 2 | Pose |
| OSA_Lib_126 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -21.3894 | -0.732136 | 17 | 2 | Pose |
| OSA_Lib_120 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -23.9426 | -0.780092 | 17 | 1 | Pose |
| OSA_Lib_124 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.2214 | -0.768925 | 18 | 1 | Pose |
| OSA_Lib_120 | T16 native IFP available |
T16 selection_import_t16 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -25.3996 | -0.866245 | 17 | 4 | Pose |
| OSA_Lib_120 | T19 native IFP available |
T19 selection_import_t19 |
0.723 | 1.000 | 0.209 | native_similarity | final_rank_score | -21.3169 | -1.05323 | 22 | 1 | Pose |