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 | T07 | T09 | T12 |
|---|---|---|---|---|---|---|---|
|
Z56908735
[H]N([H])c1c(-c2ccccc2)c(CSc2nc3ccccc3n2[H])nn1-c1cccc(Cl)c1
|
0.871 | 0.858 | 4 | 0.86 | 0.87 | 0.85 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56908735 [H]N([H])c1c(-c2ccccc2)c(CSc2nc3ccccc3n2[H])nn1-c1cccc(Cl)c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.871 | 1.000 | 0.633 | native_similarity | final_rank_score | -27.9321 | -0.967739 | 17 | 1 | Pose |
| Z56908735 [H]N([H])c1c(-c2ccccc2)c(CSc2nc3ccccc3n2[H])nn1-c1cccc(Cl)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -25.8847 | -0.854274 | 19 | 1 | Pose |
| Z56908735 [H]N([H])c1c(-c2ccccc2)c(CSc2nc3ccccc3n2[H])nn1-c1cccc(Cl)c1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -30.7641 | -0.977077 | 16 | 4 | Pose |
| Z56908735 [H]N([H])c1c(-c2ccccc2)c(CSc2nc3ccccc3n2[H])nn1-c1cccc(Cl)c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -23.9237 | -0.853781 | 17 | 1 | Pose |