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 | T04 | T06 | T20 |
|---|---|---|---|---|---|---|
|
Z18970050
[H]N(C(=O)CSc1nc2ccccc2n1-c1ccccc1)c1ncc(Cl)cc1Cl
|
0.805 | 0.796 | 3 | 0.80 | 0.79 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18970050 [H]N(C(=O)CSc1nc2ccccc2n1-c1ccccc1)c1ncc(Cl)cc1Cl |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -26.5752 | -0.877163 | 12 | 0 | Pose |
| Z18970050 [H]N(C(=O)CSc1nc2ccccc2n1-c1ccccc1)c1ncc(Cl)cc1Cl |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -21.1212 | -0.707662 | 11 | 7 | Pose |
| Z18970050 [H]N(C(=O)CSc1nc2ccccc2n1-c1ccccc1)c1ncc(Cl)cc1Cl |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -17.4919 | -0.790701 | 16 | 1 | Pose |