4 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 | T09 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_67
[H]N1CC[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.855 | 0.848 | 2 | 0.85 | 0.84 | |||
|
OSA_Lib_67
[H][N+]1([H])CC[C@]2(N3CCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)C2
|
0.841 | 0.841 | 1 | 0.84 | ||||
|
OSA_Lib_67
[H][N+]1([H])CC[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.829 | 0.829 | 1 | 0.83 | ||||
|
OSA_Lib_67
[H][N+]1([H])CC[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2
|
0.813 | 0.813 | 1 | 0.81 |
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_67 [H]N1CC[C@]2([N+]3([H])CCCC3)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 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.9602 | -0.876321 | 19 | 0 | Pose |
| OSA_Lib_67 [H]N1CC[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccc(Cl)c(Cl)c3)[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -18.1903 | -0.57751 | 13 | 1 | Pose |
| OSA_Lib_67 [H][N+]1([H])CC[C@]2(N3CCCC3)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 |
0.841 | 0.990 | 0.564 | native_similarity | final_rank_score | -24.4044 | -0.78754 | 19 | 0 | Pose |
| OSA_Lib_67 [H][N+]1([H])CC[C@]2([N+]3([H])CCCC3)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 |
0.829 | 0.965 | 0.577 | native_similarity | final_rank_score | -20.3009 | -0.64348 | 15 | 1 | Pose |
| OSA_Lib_67 [H][N+]1([H])CC[C@]2([N+]3([H])CCCC3)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 |
0.813 | 0.973 | 0.517 | native_similarity | final_rank_score | -20.3675 | -0.697701 | 13 | 1 | Pose |