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 | T03 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.962 | 0.842 | 4 | 0.84 | 0.80 | 0.76 | 0.96 | |
|
OSA_Lib_70
[H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
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_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -14.556 | -0.464422 | 11 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -24.2002 | -0.775874 | 20 | 0 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.800 | 0.970 | 0.485 | native_similarity | final_rank_score | -17.2604 | -0.696198 | 15 | 3 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.212 | -0.710495 | 15 | 2 | Pose |
| OSA_Lib_70 [H][N+]([H])([H])CCN1CC[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -14.6552 | -0.528601 | 11 | 1 | Pose |