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 | T02 | T15 | T16 |
|---|---|---|---|---|---|---|
|
OHD_MV-41
[H]Oc1ccc(N2C(=[N+]([H])[H])N=C(N([H])[H])N([H])[C@]23CCCN(Cc2ccccc2)C3)cc1
|
0.927 | 0.927 | 1 | 0.93 | ||
|
OHD_MV-41
[H]Oc1ccc(N2C(=[N+]([H])[H])N=C(N([H])[H])N([H])[C@@]23CCC[N@+]([H])(Cc2ccccc2)C3)cc1
|
0.813 | 0.813 | 1 | 0.81 | ||
|
OHD_MV-41
[H]Oc1ccc(N2C(=[N+]([H])[H])N=C(N([H])[H])N([H])[C@]23CCC[N@@+]([H])(Cc2ccccc2)C3)cc1
|
0.803 | 0.803 | 1 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MV-41 [H]Oc1ccc(N2C(=[N+]([H])[H])N=C(N([H])[H])N([H])[C@]23CCCN(Cc2ccccc2)C3)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.927 | 1.000 | 0.792 | native_similarity | final_rank_score | -26.8529 | -0.976714 | 18 | 10 | Pose |
| OHD_MV-41 [H]Oc1ccc(N2C(=[N+]([H])[H])N=C(N([H])[H])N([H])[C@@]23CCC[N@+]([H])(Cc2ccccc2)C3)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -25.5658 | -0.924808 | 14 | 6 | Pose |
| OHD_MV-41 [H]Oc1ccc(N2C(=[N+]([H])[H])N=C(N([H])[H])N([H])[C@]23CCC[N@@+]([H])(Cc2ccccc2)C3)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -22.7781 | -0.815486 | 14 | 9 | Pose |