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 | T02 | T06 | T09 |
|---|---|---|---|---|---|---|
|
Z20229393
Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C
|
0.825 | 0.790 | 3 | 0.78 | 0.83 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20229393 Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -23.8653 | -1.01592 | 17 | 1 | Pose |
| Z20229393 Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -25.194 | -1.09591 | 16 | 3 | Pose |
| Z20229393 Cc1sc2ncnc(SCc3nnc(-c4ccccc4)o3)c2c1C |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -27.8753 | -1.18196 | 15 | 4 | Pose |