6 compounds in matrix
12 best compound-target hits listed
11 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 | T06 | T09 | T10 | T12 | T16 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z104500108
[H]Oc1ccc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)cc1OC
|
0.941 | 0.865 | 2 | 0.94 | 0.79 | |||||||||
|
Z104500108
[H]Oc1ccc(/C=C\C(O)=C\C(=O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC
|
0.927 | 0.899 | 3 | 0.86 | 0.91 | 0.93 | ||||||||
|
Z104500108
[H]Oc1ccc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC
|
0.913 | 0.912 | 2 | 0.91 | 0.91 | |||||||||
|
Z104500108
[H]Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC
|
0.913 | 0.863 | 3 | 0.84 | 0.84 | 0.91 | ||||||||
|
Z104500108
[H]OC(=C\C(=O)/C=C\c1ccc(O[H])c(OC)c1)/C=C/c1ccc(O[H])c(OC)c1
|
0.838 | 0.838 | 1 | 0.84 | ||||||||||
|
Z104500108
[H]Oc1ccc(/C=C\C(=O)/C=C(O)/C=C\c2ccc(O[H])c(OC)c2)cc1OC
|
0.743 | 0.743 | 1 | 0.74 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z104500108 [H]Oc1ccc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)cc1OC |
T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -18.9139 | -0.939358 | 18 | 11 | Pose |
| Z104500108 [H]Oc1ccc(/C=C\C(O)=C\C(=O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.792 | native_similarity | final_rank_score | -24.004 | -1.15571 | 23 | 12 | Pose |
| Z104500108 [H]Oc1ccc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T03 native IFP available |
T03 selection_import_t03 |
0.913 | 1.000 | 0.751 | native_similarity | final_rank_score | -24.4552 | -1.0097 | 16 | 6 | Pose |
| Z104500108 [H]Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T21 native IFP available |
T21 selection_import_t21 |
0.913 | 1.000 | 0.750 | native_similarity | final_rank_score | -15.4446 | -0.91695 | 18 | 9 | Pose |
| Z104500108 [H]Oc1ccc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T21 native IFP available |
T21 selection_import_t21 |
0.911 | 1.000 | 0.746 | native_similarity | final_rank_score | -18.0333 | -0.928261 | 16 | 13 | Pose |
| Z104500108 [H]Oc1ccc(/C=C\C(O)=C\C(=O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T12 native IFP available |
T12 selection_import_t12 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -18.7671 | -1.02624 | 19 | 10 | Pose |
| Z104500108 [H]Oc1ccc(/C=C\C(O)=C\C(=O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T06 native IFP available |
T06 selection_import_t06 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -18.2139 | -0.97482 | 18 | 3 | Pose |
| Z104500108 [H]Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T01 native IFP available |
T01 selection_import_t01 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -24.155 | -0.947352 | 17 | 6 | Pose |
| Z104500108 [H]Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[H])c(OC)c2)cc1OC |
T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -23.6282 | -0.940821 | 17 | 6 | Pose |
| Z104500108 [H]OC(=C\C(=O)/C=C\c1ccc(O[H])c(OC)c1)/C=C/c1ccc(O[H])c(OC)c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -26.8366 | -0.952526 | 18 | 9 | Pose |
| Z104500108 [H]Oc1ccc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)cc1OC |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -24.3432 | -0.945628 | 15 | 5 | Pose |
| Z104500108 [H]Oc1ccc(/C=C\C(=O)/C=C(O)/C=C\c2ccc(O[H])c(OC)c2)cc1OC |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -17.8909 | -0.858455 | 15 | 8 | Pose |