2 compounds in matrix
12 best compound-target hits listed
12 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56821211 [H]Oc1cc(/C=N\N([H])C(=O)CSc2nc3ccccc3n2C)ccc1O |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -21.1051 | -0.887602 | 18 | 8 | Pose |
| Z56821211 [H]Oc1cc(/C=N\N([H])C(=O)CSc2nc3ccccc3n2C)ccc1O |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.890 | 0.952 | 0.773 | native_similarity | final_rank_score | -23.3759 | -1.01448 | 16 | 5 | Pose |
| Z56821211 [H]Oc1cc(/C=N\N([H])C(=O)CSc2nc3ccccc3n2C)ccc1O |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -23.2077 | -0.880396 | 14 | 8 | Pose |
| Z56821211 [H]Oc1ccc(/C=N/N([H])C(=O)CSc2nc3ccccc3n2C)cc1O |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -27.9972 | -1.20566 | 14 | 7 | Pose |
| Z56821211 [H]Oc1ccc(/C=N/N([H])C(=O)CSc2nc3ccccc3n2C)cc1O |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -20.5534 | -0.90782 | 17 | 2 | Pose |
| Z56821211 [H]Oc1ccc(/C=N/N([H])C(=O)CSc2nc3ccccc3n2C)cc1O |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -15.628 | -0.744972 | 13 | 8 | Pose |
| Z56821211 [H]Oc1cc(/C=N\N([H])C(=O)CSc2nc3ccccc3n2C)ccc1O |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -22.6426 | -0.886933 | 16 | 7 | Pose |
| Z56821211 [H]Oc1ccc(/C=N/N([H])C(=O)CSc2nc3ccccc3n2C)cc1O |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -22.4888 | -1.02375 | 16 | 4 | Pose |
| Z56821211 [H]Oc1cc(/C=N\N([H])C(=O)CSc2nc3ccccc3n2C)ccc1O |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -17.6431 | -0.730464 | 9 | 6 | Pose |
| Z56821211 [H]Oc1ccc(/C=N/N([H])C(=O)CSc2nc3ccccc3n2C)cc1O |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.1327 | -0.698745 | 15 | 7 | Pose |
| Z56821211 [H]Oc1cc(/C=N\N([H])C(=O)CSc2nc3ccccc3n2C)ccc1O |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -32.2234 | -1.22625 | 12 | 6 | Pose |
| Z56821211 [H]Oc1ccc(/C=N/N([H])C(=O)CSc2nc3ccccc3n2C)cc1O |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -21.1412 | -0.830943 | 10 | 0 | Pose |