2 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 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|
|
Z220539038
[H]n1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)[n+]([H])c2ccccc21
|
0.901 | 0.901 | 1 | 0.90 | ||
|
Z220539038
[H]n1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc2ccccc21
|
0.815 | 0.812 | 2 | 0.81 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z220539038 [H]n1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)[n+]([H])c2ccccc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -21.0094 | -0.816507 | 20 | 1 | Pose |
| Z220539038 [H]n1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc2ccccc21 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -24.8681 | -0.739778 | 16 | 2 | Pose |
| Z220539038 [H]n1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc2ccccc21 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -27.0557 | -0.814291 | 15 | 2 | Pose |