1 compounds in matrix
4 best compound-target hits listed
4 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 | T02 | T03 | T09 | T20 |
|---|---|---|---|---|---|---|---|
|
OHD_ACDS_44
[H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)C(=O)c1ccco1
|
0.929 | 0.892 | 4 | 0.89 | 0.86 | 0.88 | 0.93 |
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_ACDS_44 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)C(=O)c1ccco1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -17.6363 | -0.601237 | 11 | 4 | Pose |
| OHD_ACDS_44 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)C(=O)c1ccco1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -24.7896 | -0.870975 | 19 | 2 | Pose |
| OHD_ACDS_44 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)C(=O)c1ccco1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -25.248 | -0.918624 | 20 | 2 | Pose |
| OHD_ACDS_44 [H]N(CC(c1cn([H])c2cc(Br)ccc12)c1cn([H])c2cc(Br)ccc12)C(=O)c1ccco1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -20.7543 | -0.866604 | 17 | 3 | Pose |