2 compounds in matrix
5 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 | T03 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_306
[H][N@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1
|
0.864 | 0.819 | 4 | 0.84 | 0.86 | 0.81 | 0.76 | |
|
OSA_Lib_306
[H][N@+]1(Cc2cccnc2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccccc2)C1
|
0.777 | 0.777 | 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_306 [H][N@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1 |
T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -24.7326 | -0.813951 | 20 | 2 | Pose |
| OSA_Lib_306 [H][N@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -25.0702 | -0.772726 | 19 | 1 | Pose |
| OSA_Lib_306 [H][N@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -24.3593 | -0.739339 | 15 | 1 | Pose |
| OSA_Lib_306 [H][N@+]1(Cc2cccnc2)C[C@@H]2[C@@H](c3ccccc3)C[C@@](N3CCCC3)(C[C@H]2c2ccccc2)C1 |
T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -19.2691 | -0.638909 | 13 | 2 | Pose |
| OSA_Lib_306 [H][N@+]1(Cc2cccnc2)C[C@H]2[C@@H](c3ccccc3)C[C@](N3CCCC3)(C[C@@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -22.9119 | -0.703428 | 15 | 2 | Pose |