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 | T07 | T09 | T21 |
|---|---|---|---|---|---|---|
|
Z57281539
[H]Oc1cc(O)ccc1-c1c(-c2ccc(Cl)cc2)c(C)nn1[H]
|
0.912 | 0.863 | 3 | 0.85 | 0.82 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57281539 [H]Oc1cc(O)ccc1-c1c(-c2ccc(Cl)cc2)c(C)nn1[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -24.2816 | -1.19037 | 15 | 8 | Pose |
| Z57281539 [H]Oc1cc(O)ccc1-c1c(-c2ccc(Cl)cc2)c(C)nn1[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -27.1061 | -1.30306 | 14 | 6 | Pose |
| Z57281539 [H]Oc1cc(O)ccc1-c1c(-c2ccc(Cl)cc2)c(C)nn1[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -24.4229 | -1.08452 | 16 | 2 | Pose |