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 | T21 |
|---|---|---|---|---|
|
TC93
[H]OC[C@H]1O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@@H](O[H])CC[C@]4(C)[C@H]3CC[C@@]12C
|
0.902 | 0.902 | 1 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC93 [H]OC[C@H]1O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@@H](O[H])CC[C@]4(C)[C@H]3CC[C@@]12C |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -25.9945 | -0.970702 | 15 | 6 | Pose |