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 | T11 | T14 | T18 |
|---|---|---|---|---|---|---|
|
Z275022726
[H]n1ncnc1SC/C(O)=N/c1sc2c(c1C#N)CCCCC2
|
0.872 | 0.806 | 3 | 0.87 | 0.76 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275022726 [H]n1ncnc1SC/C(O)=N/c1sc2c(c1C#N)CCCCC2 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -39.9548 | -1.0914 | 13 | 5 | Pose |
| Z275022726 [H]n1ncnc1SC/C(O)=N/c1sc2c(c1C#N)CCCCC2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -19.7446 | -0.933362 | 10 | 5 | Pose |
| Z275022726 [H]n1ncnc1SC/C(O)=N/c1sc2c(c1C#N)CCCCC2 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.757 | 1.000 | 0.304 | native_similarity | final_rank_score | -21.1341 | -1.00442 | 14 | 4 | Pose |