2 compounds in matrix
7 best compound-target hits listed
7 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 | T04 | T06 | T07 | T08 | T13 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z1157836593
[H]n1c(=S)n2nc([C@@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21
|
0.861 | 0.831 | 2 | 0.86 | 0.80 | |||||
|
Z1157836593
[H]n1c(=S)n2nc([C@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21
|
0.852 | 0.832 | 5 | 0.85 | 0.83 | 0.79 | 0.85 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1157836593 [H]n1c(=S)n2nc([C@@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -23.8218 | -1.16616 | 14 | 5 | Pose |
| Z1157836593 [H]n1c(=S)n2nc([C@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -25.5784 | -1.22264 | 14 | 3 | Pose |
| Z1157836593 [H]n1c(=S)n2nc([C@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -20.9198 | -1.08262 | 17 | 0 | Pose |
| Z1157836593 [H]n1c(=S)n2nc([C@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -26.8387 | -1.28279 | 14 | 1 | Pose |
| Z1157836593 [H]n1c(=S)n2nc([C@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -19.8731 | -0.999945 | 14 | 0 | Pose |
| Z1157836593 [H]n1c(=S)n2nc([C@@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -15.0868 | -0.733094 | 8 | 1 | Pose |
| Z1157836593 [H]n1c(=S)n2nc([C@H](C)Oc3ccc(Br)cc3)nc2c2ccccc21 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -20.1998 | -0.973313 | 16 | 1 | Pose |