4 compounds in matrix
10 best compound-target hits listed
10 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 | T03 | T09 | T10 | T13 | T15 | T16 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z56784490
[H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1
|
0.946 | 0.844 | 4 | 0.89 | 0.80 | 0.74 | 0.95 | ||||||
|
Z56784490
[H]N(C(=O)c1cccs1)[C@@H](Cc1cn([H])c2ccccc12)/C(O)=N/N=C\c1ccc(Cl)cc1
|
0.866 | 0.866 | 1 | 0.87 | |||||||||
|
Z56784490
[H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1
|
0.846 | 0.842 | 2 | 0.84 | 0.85 | ||||||||
|
Z56784490
[H]N(C(=O)c1cccs1)[C@H](Cc1cn([H])c2ccccc12)/C(O)=N/N=C\c1ccc(Cl)cc1
|
0.820 | 0.789 | 3 | 0.82 | 0.79 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56784490 [H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -16.4879 | -0.608214 | 13 | 6 | Pose |
| Z56784490 [H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.886 | 0.990 | 0.693 | native_similarity | final_rank_score | -26.1944 | -0.83604 | 19 | 1 | Pose |
| Z56784490 [H]N(C(=O)c1cccs1)[C@@H](Cc1cn([H])c2ccccc12)/C(O)=N/N=C\c1ccc(Cl)cc1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -18.2517 | -0.70689 | 14 | 11 | Pose |
| Z56784490 [H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -18.085 | -0.746834 | 17 | 4 | Pose |
| Z56784490 [H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -27.3199 | -1.02439 | 19 | 2 | Pose |
| Z56784490 [H]N(C(=O)c1cccs1)[C@H](Cc1cn([H])c2ccccc12)/C(O)=N/N=C\c1ccc(Cl)cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -28.8433 | -0.793746 | 16 | 2 | Pose |
| Z56784490 [H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.800 | 0.989 | 0.448 | native_similarity | final_rank_score | -14.0977 | -0.600255 | 11 | 5 | Pose |
| Z56784490 [H]N(C(=O)c1cccs1)[C@H](Cc1cn([H])c2ccccc12)/C(O)=N/N=C\c1ccc(Cl)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.4383 | -0.71333 | 16 | 5 | Pose |
| Z56784490 [H]N(C(=O)c1cccs1)[C@H](Cc1cn([H])c2ccccc12)/C(O)=N/N=C\c1ccc(Cl)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -19.7784 | -0.679422 | 15 | 2 | Pose |
| Z56784490 [H]N(/N=C/c1ccc(Cl)cc1)C(=O)[C@@H](Cc1cn([H])c2ccccc12)N([H])C(=O)c1cccs1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -27.44 | -0.993488 | 23 | 6 | Pose |