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 | T08 |
|---|---|---|---|---|
|
OHD_DCM_16
[H]O[C@H](c1ccnc2ccc(OC)cc12)[C@H]1C[C@H]2CCN1C[C@H]2C=C
|
0.820 | 0.820 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_DCM_16 [H]O[C@H](c1ccnc2ccc(OC)cc12)[C@H]1C[C@H]2CCN1C[C@H]2C=C |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.1054 | -1.21719 | 14 | 2 | Pose |