3 compounds in matrix
5 best compound-target hits listed
5 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 | T01 | T02 | T03 | T11 | T17 |
|---|---|---|---|---|---|---|---|---|
|
Z2009870667
[H]OC(=O)CC1(CS[C@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1
|
0.884 | 0.884 | 1 | 0.88 | ||||
|
Z2009870667
[H]OC(=O)CC1(CS[C@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C\c3ccc4ccc(Cl)cc4n3)c2)CC1
|
0.845 | 0.845 | 1 | 0.84 | ||||
|
Z2009870667
[H]OC(=O)CC1(CS[C@@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1
|
0.844 | 0.823 | 3 | 0.84 | 0.81 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2009870667 [H]OC(=O)CC1(CS[C@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1 |
T11 native IFP available |
T11 selection_import_t11 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -22.3152 | -0.605704 | 17 | 3 | Pose |
| Z2009870667 [H]OC(=O)CC1(CS[C@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C\c3ccc4ccc(Cl)cc4n3)c2)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.556 | native_similarity | final_rank_score | -23.3781 | -0.706909 | 21 | 2 | Pose |
| Z2009870667 [H]OC(=O)CC1(CS[C@@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -28.3752 | -0.706926 | 19 | 4 | Pose |
| Z2009870667 [H]OC(=O)CC1(CS[C@@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -22.6473 | -0.632017 | 22 | 2 | Pose |
| Z2009870667 [H]OC(=O)CC1(CS[C@@H](CCc2ccccc2C(C)(C)O[H])c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1 |
T17 native IFP available |
T17 selection_import_t17 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -17.0672 | -0.556944 | 23 | 3 | Pose |