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 | T02 | T03 | T15 | T16 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.852 | 0.852 | 1 | 0.85 | |||
|
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.823 | 0.823 | 1 | 0.82 | |||
|
OSA_Lib_238
[H][N+]([H])(CN1CCCC1)[C@H]1C[C@]2(N3CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.818 | 0.818 | 1 | 0.82 | |||
|
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)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_238 [H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -24.401 | -0.788387 | 19 | 2 | Pose |
| OSA_Lib_238 [H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.6639 | -0.691753 | 19 | 0 | Pose |
| OSA_Lib_238 [H][N+]([H])(CN1CCCC1)[C@H]1C[C@]2(N3CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -18.5418 | -0.562248 | 13 | 1 | Pose |
| OSA_Lib_238 [H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.789 | 0.997 | 0.405 | native_similarity | final_rank_score | -16.0734 | -0.562238 | 17 | 1 | Pose |