2 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 | T06 | T15 | T20 | T21 |
|---|---|---|---|---|---|---|---|
|
Z2940609369
[H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1
|
0.936 | 0.855 | 2 | 0.77 | 0.94 | ||
|
Z2940609369
[H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1
|
0.894 | 0.874 | 2 | 0.85 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -14.224 | -0.906311 | 10 | 7 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -26.7432 | -1.39502 | 14 | 8 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -22.077 | -1.18486 | 18 | 5 | Pose |
| Z2940609369 [H]Oc1ccc(C[C@@H]2c3cc(O[H])c(O[H])cc3CCN2[H])cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -18.0853 | -1.05453 | 14 | 6 | Pose |