1 compounds in matrix
1 best compound-target hits listed
1 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 | T20 |
|---|---|---|---|---|
|
OHD_TbNat_126
[H][N@@+]1(C)CCc2ccc3cc2[C@H]1Cc1ccc(cc1)Oc1c(OC)c(OC)cc2c1[C@@H](Cc1ccc(OC(C)=O)c(c1)O3)[N@+]([H])(C)CC2
|
0.953 | 0.953 | 1 | 0.95 |
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_TbNat_126 [H][N@@+]1(C)CCc2ccc3cc2[C@H]1Cc1ccc(cc1)Oc1c(OC)c(OC)cc2c1[C@@H](Cc1ccc(OC(C)=O)c(c1)O3)[N@+]([H])(C)CC2 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.5684 | -0.411727 | 12 | 3 | Pose |