4 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 | T03 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_61
[H][N+]1([H])CC[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)C2
|
0.859 | 0.859 | 1 | 0.86 | |||
|
OSA_Lib_61
[H][N+]1([H])CC[C@@]2(N3CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.827 | 0.827 | 1 | 0.83 | |||
|
OSA_Lib_61
[H]N1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.815 | 0.815 | 1 | 0.82 | |||
|
OSA_Lib_61
[H][N+]1([H])CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.797 | 0.797 | 1 | 0.80 |
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_61 [H][N+]1([H])CC[C@]2(N3CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -24.8591 | -0.799357 | 20 | 0 | Pose |
| OSA_Lib_61 [H][N+]1([H])CC[C@@]2(N3CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.2595 | -0.717573 | 18 | 0 | Pose |
| OSA_Lib_61 [H]N1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -23.298 | -0.72073 | 16 | 1 | Pose |
| OSA_Lib_61 [H][N+]1([H])CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.4928 | -0.694231 | 13 | 3 | Pose |