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 | T02 | T06 | T12 | T18 |
|---|---|---|---|---|---|---|---|
|
Z53787229
[H]n1c(SCC(=O)c2c(C)n([H])c3ccccc23)nc2ccccc21
|
0.904 | 0.832 | 4 | 0.86 | 0.79 | 0.90 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z53787229 [H]n1c(SCC(=O)c2c(C)n([H])c3ccccc23)nc2ccccc21 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -25.4226 | -1.09333 | 19 | 5 | Pose |
| Z53787229 [H]n1c(SCC(=O)c2c(C)n([H])c3ccccc23)nc2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -24.7877 | -1.15345 | 16 | 1 | Pose |
| Z53787229 [H]n1c(SCC(=O)c2c(C)n([H])c3ccccc23)nc2ccccc21 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -22.7462 | -1.08259 | 15 | 2 | Pose |
| Z53787229 [H]n1c(SCC(=O)c2c(C)n([H])c3ccccc23)nc2ccccc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -17.2005 | -0.910209 | 14 | 5 | Pose |