4 compounds in matrix
15 best compound-target hits listed
15 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 | T05 | T07 | T08 | T10 | T12 | T14 | T15 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z56781211
[H]Oc1ccc2ccccc2c1/C=N/N([H])c1nnc(-c2nccn2[H])c2ccccc12
|
0.929 | 0.865 | 6 | 0.89 | 0.87 | 0.87 | 0.75 | 0.93 | 0.88 | |||||||||
|
Z56781211
[H]n1ccnc1-c1nnc(N/[N+]([H])=C/c2c(O)ccc3ccccc23)c2ccccc12
|
0.923 | 0.923 | 1 | 0.92 | ||||||||||||||
|
Z56781211
[H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12
|
0.876 | 0.821 | 7 | 0.77 | 0.85 | 0.85 | 0.84 | 0.80 | 0.75 | 0.88 | ||||||||
|
Z56781211
[H]n1ccnc1-c1nnc(N/[N+]([H])=C\c2c(O)ccc3ccccc23)c2ccccc12
|
0.789 | 0.789 | 1 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N/N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -24.5417 | -0.755558 | 11 | 6 | Pose |
| Z56781211 [H]n1ccnc1-c1nnc(N/[N+]([H])=C/c2c(O)ccc3ccccc23)c2ccccc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -27.7537 | -1.02555 | 18 | 8 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N/N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -31.9582 | -1.03515 | 17 | 4 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N/N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T22 native IFP available |
T22 selection_import_t22 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -32.3302 | -1.13469 | 21 | 9 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T21 native IFP available |
T21 selection_import_t21 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -28.7569 | -1.00556 | 13 | 9 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N/N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T12 native IFP available |
T12 selection_import_t12 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -25.9684 | -1.12292 | 16 | 11 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N/N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T10 native IFP available |
T10 selection_import_t10 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -23.0042 | -0.921961 | 16 | 13 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -33.5848 | -1.15055 | 13 | 6 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -32.3388 | -1.14197 | 15 | 5 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -31.5511 | -1.19651 | 13 | 12 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -19.8611 | -0.824247 | 13 | 7 | Pose |
| Z56781211 [H]n1ccnc1-c1nnc(N/[N+]([H])=C\c2c(O)ccc3ccccc23)c2ccccc12 |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -23.3156 | -0.767818 | 10 | 2 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -31.4423 | -0.983949 | 12 | 6 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N/N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T19 native IFP available |
T19 selection_import_t19 |
0.751 | 1.000 | 0.287 | native_similarity | final_rank_score | -36.7774 | -1.26571 | 19 | 10 | Pose |
| Z56781211 [H]Oc1ccc2ccccc2c1/C=N\N([H])c1nnc(-c2nccn2[H])c2ccccc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.748 | 1.000 | 0.280 | native_similarity | final_rank_score | -26.3288 | -0.856266 | 10 | 4 | Pose |