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 | T04 | T10 | T14 | T21 |
|---|---|---|---|---|---|---|---|
|
Z49549408
[H]Oc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O[H])c1O[H]
|
0.922 | 0.848 | 4 | 0.82 | 0.87 | 0.78 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49549408 [H]Oc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O[H])c1O[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -18.6955 | -1.12971 | 14 | 6 | Pose |
| Z49549408 [H]Oc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O[H])c1O[H] |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -17.1394 | -1.11741 | 14 | 6 | Pose |
| Z49549408 [H]Oc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O[H])c1O[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -22.2216 | -1.29961 | 10 | 5 | Pose |
| Z49549408 [H]Oc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O[H])c1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -16.8737 | -1.32141 | 10 | 8 | Pose |