1 compounds in matrix
2 best compound-target hits listed
2 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 | T18 | T22 |
|---|---|---|---|---|---|
|
OHD_TbNat_161
[H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H]
|
0.855 | 0.814 | 2 | 0.77 | 0.86 |
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_161 [H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -31.6863 | -1.04896 | 25 | 11 | Pose |
| OHD_TbNat_161 [H]N(C[C@@H]1CCCO1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)[C@@H]1Cc2ccccc2CN1[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.1753 | -0.634348 | 14 | 6 | Pose |