2 compounds in matrix
9 best compound-target hits listed
9 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57907181 [H]Oc1cccc([C@H]2c3c(nn([H])c3-c3ccccc3O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -16.9862 | -0.668553 | 17 | 9 | Pose |
| Z57907181 [H]Oc1cccc([C@H]2c3c(nn([H])c3-c3ccccc3O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -21.9302 | -0.571904 | 15 | 6 | Pose |
| Z57907181 [H]Oc1cccc([C@@H]2c3c(-c4ccccc4O[H])nn([H])c3C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -13.5507 | -0.437553 | 10 | 4 | Pose |
| Z57907181 [H]Oc1cccc([C@@H]2c3c(-c4ccccc4O[H])nn([H])c3C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -19.5805 | -0.710536 | 19 | 7 | Pose |
| Z57907181 [H]Oc1cccc([C@@H]2c3c(-c4ccccc4O[H])nn([H])c3C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -21.9414 | -0.613323 | 12 | 7 | Pose |
| Z57907181 [H]Oc1cccc([C@@H]2c3c(-c4ccccc4O[H])nn([H])c3C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -22.8564 | -0.800498 | 13 | 4 | Pose |
| Z57907181 [H]Oc1cccc([C@H]2c3c(nn([H])c3-c3ccccc3O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.3513 | -0.741241 | 17 | 3 | Pose |
| Z57907181 [H]Oc1cccc([C@H]2c3c(nn([H])c3-c3ccccc3O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -18.5214 | -0.500249 | 13 | 3 | Pose |
| Z57907181 [H]Oc1cccc([C@H]2c3c(nn([H])c3-c3ccccc3O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -17.6228 | -0.686359 | 13 | 10 | Pose |