1 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 | T01 | T02 | T19 |
|---|---|---|---|---|---|---|
|
OHD_TB2023_24
[H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC
|
0.793 | 0.768 | 3 | 0.78 | 0.79 | 0.73 |
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_TB2023_24 [H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC |
T02 native IFP available |
T02 selection_import_t02 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -24.2563 | -0.7483 | 20 | 7 | Pose |
| OHD_TB2023_24 [H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC |
T01 native IFP available |
T01 selection_import_t01 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -26.2569 | -0.854366 | 20 | 7 | Pose |
| OHD_TB2023_24 [H]OCC(=O)N([H])c1cc2oc3cc(O[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC |
T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -22.4966 | -0.926659 | 23 | 6 | Pose |