2 compounds in matrix
2 best compound-target hits listed
2 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 | T15 | T16 |
|---|---|---|---|---|---|
|
OSA_Lib_328
[H][N+]1([H])C[C@H]2[C@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
|
0.780 | 0.780 | 1 | 0.78 | |
|
OSA_Lib_328
[H][N+]1([H])C[C@H]2[C@H](c3ccccc3)C[C@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1
|
0.766 | 0.766 | 1 | 0.77 |
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_328 [H][N+]1([H])C[C@H]2[C@H](c3ccccc3)C[C@](N3CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -24.9176 | -0.916786 | 12 | 2 | Pose |
| OSA_Lib_328 [H][N+]1([H])C[C@H]2[C@H](c3ccccc3)C[C@]([N+]3([H])CCCC3)(C[C@H]2c2ccc(Cl)cc2)C1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -21.2523 | -0.843217 | 13 | 2 | Pose |