2 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 | T02 | T12 |
|---|---|---|---|---|---|
|
OHD_TbNat_17
[H]OC(=C\C(=O)/C=C/c1ccc(O[H])c(OC)c1)/C=C/c1ccc(O[H])c(OC)c1
|
0.939 | 0.939 | 1 | 0.94 | |
|
OHD_TbNat_17
[H]OC(/C=C/c1ccc(O[H])c(OC)c1)=C/C(=O)/C=C/c1ccc(O[H])c(OC)c1
|
0.892 | 0.892 | 1 | 0.89 |
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_17 [H]OC(=C\C(=O)/C=C/c1ccc(O[H])c(OC)c1)/C=C/c1ccc(O[H])c(OC)c1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.939 | 1.000 | 0.826 | native_similarity | final_rank_score | -16.1213 | -0.83502 | 17 | 11 | Pose |
| OHD_TbNat_17 [H]OC(/C=C/c1ccc(O[H])c(OC)c1)=C/C(=O)/C=C/c1ccc(O[H])c(OC)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -15.2542 | -0.740879 | 20 | 5 | Pose |