2 compounds in matrix
4 best compound-target hits listed
4 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 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_278
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
|
0.829 | 0.799 | 3 | 0.81 | 0.83 | 0.76 | |
|
OSA_Lib_278
[H]N1C[C@H]2[C@H](c3ccccc3)C[C@](N(C)CCCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1
|
0.788 | 0.788 | 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_278 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -18.5849 | -0.60833 | 15 | 0 | Pose |
| OSA_Lib_278 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -16.0956 | -0.599022 | 17 | 2 | Pose |
| OSA_Lib_278 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@](N(C)CCCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -17.6772 | -0.634253 | 17 | 0 | Pose |
| OSA_Lib_278 [H]N1C[C@H]2[C@H](c3ccccc3)C[C@]([N@+]([H])(C)CCCC[N+]3([H])CCCC3)(C[C@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -22.2008 | -0.694319 | 14 | 3 | Pose |