3 compounds in matrix
3 best compound-target hits listed
3 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 |
|---|---|---|---|---|---|---|
|
OSA_Lib_239
[H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.854 | 0.854 | 1 | 0.85 | ||
|
OSA_Lib_239
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.809 | 0.809 | 1 | 0.81 | ||
|
OSA_Lib_239
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.781 | 0.781 | 1 | 0.78 |
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_239 [H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -25.7538 | -0.858111 | 21 | 0 | Pose |
| OSA_Lib_239 [H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.1762 | -0.636541 | 15 | 1 | Pose |
| OSA_Lib_239 [H]N(C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.781 | 0.967 | 0.437 | native_similarity | final_rank_score | -18.6735 | -0.580089 | 14 | 3 | Pose |