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 | T04 | T06 |
|---|---|---|---|---|---|
|
OHD_TB2019_5
[H]N(CCc1cc2ccccc2n1[H])C(=O)COc1cccc(Br)c1
|
0.839 | 0.820 | 2 | 0.84 | 0.80 |
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_TB2019_5 [H]N(CCc1cc2ccccc2n1[H])C(=O)COc1cccc(Br)c1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -18.5154 | -0.993158 | 13 | 1 | Pose |
| OHD_TB2019_5 [H]N(CCc1cc2ccccc2n1[H])C(=O)COc1cccc(Br)c1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.2412 | -1.07736 | 17 | 1 | Pose |