4 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T08 | T09 | T14 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1
|
0.870 | 0.850 | 4 | 0.87 | 0.86 | 0.87 | 0.80 | ||||
|
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
|
0.852 | 0.852 | 1 | 0.85 | |||||||
|
OSA_Lib_301
[H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
|
0.837 | 0.815 | 2 | 0.79 | 0.84 | ||||||
|
OSA_Lib_301
[H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1
|
0.789 | 0.789 | 1 | 0.79 |
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_301 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.870 | 0.997 | 0.635 | native_similarity | final_rank_score | -23.905 | -0.814627 | 23 | 4 | Pose |
| OSA_Lib_301 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -29.4287 | -0.921145 | 20 | 2 | Pose |
| OSA_Lib_301 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -26.4052 | -0.873469 | 21 | 2 | Pose |
| OSA_Lib_301 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@](N(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -20.5349 | -0.675788 | 15 | 2 | Pose |
| OSA_Lib_301 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -20.096 | -0.716404 | 16 | 3 | Pose |
| OSA_Lib_301 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@@H]2c2ccccc2)C1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -19.9277 | -0.716963 | 13 | 5 | Pose |
| OSA_Lib_301 [H]N1C[C@H]2[C@@H](c3ccccc3)C[C@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.8143 | -0.70206 | 12 | 2 | Pose |
| OSA_Lib_301 [H]N1C[C@@H]2[C@@H](c3ccccc3)C[C@@]([N@@+]([H])(C)Cc3ccc(N([H])[H])cc3)(C[C@H]2c2ccccc2)C1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.9117 | -0.529228 | 15 | 3 | Pose |