2 compounds in matrix
13 best compound-target hits listed
13 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 | T05 | T07 | T09 | T10 | T11 | T12 | T14 | T17 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z49604116
[H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H]
|
0.940 | 0.852 | 10 | 0.85 | 0.78 | 0.80 | 0.89 | 0.81 | 0.89 | 0.80 | 0.91 | 0.94 | 0.84 | |||
|
Z49604116
[H]Oc1ccc(/C=N/N=C(\O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H]
|
0.934 | 0.893 | 3 | 0.93 | 0.85 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.940 | 1.000 | 0.828 | native_similarity | final_rank_score | -30.4779 | -0.995794 | 16 | 16 | Pose |
| Z49604116 [H]Oc1ccc(/C=N/N=C(\O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -25.8494 | -0.982614 | 19 | 11 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -19.0924 | -0.799965 | 14 | 7 | Pose |
| Z49604116 [H]Oc1ccc(/C=N/N=C(\O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -18.59 | -0.736984 | 11 | 11 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.891 | 1.000 | 0.690 | native_similarity | final_rank_score | -37.0671 | -1.25157 | 18 | 11 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -20.8301 | -0.967244 | 17 | 10 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -19.4906 | -0.946596 | 19 | 5 | Pose |
| Z49604116 [H]Oc1ccc(/C=N/N=C(\O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -28.6177 | -0.895643 | 10 | 9 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -25.6203 | -1.14157 | 23 | 16 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -24.6787 | -0.928563 | 19 | 6 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.803 | 1.000 | 0.436 | native_similarity | final_rank_score | -32.5527 | -1.00866 | 10 | 9 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -26.6114 | -0.9842 | 14 | 9 | Pose |
| Z49604116 [H]Oc1ccc(/C=N\N([H])C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c(O[H])c1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -32.7967 | -1.10461 | 14 | 11 | Pose |