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 | T02 | T08 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_304
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
|
0.861 | 0.802 | 4 | 0.86 | 0.79 | 0.78 | 0.77 | |
|
OSA_Lib_304
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1
|
0.819 | 0.819 | 1 | 0.82 |
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_304 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.861 | 0.992 | 0.617 | native_similarity | final_rank_score | -23.7392 | -0.759734 | 20 | 0 | Pose |
| OSA_Lib_304 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.819 | 0.991 | 0.500 | native_similarity | final_rank_score | -19.5439 | -0.702808 | 15 | 1 | Pose |
| OSA_Lib_304 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.231 | -0.642742 | 12 | 1 | Pose |
| OSA_Lib_304 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.784 | 0.992 | 0.397 | native_similarity | final_rank_score | -19.154 | -0.644587 | 15 | 2 | Pose |
| OSA_Lib_304 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@+]([H])(C)Cc3ccccn3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.769 | 0.960 | 0.414 | native_similarity | final_rank_score | -17.4925 | -0.659438 | 16 | 1 | Pose |