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.
| Compound | Best | Mean | Targets | T02 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T14 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC551
[H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3c2ccc(N([H])C2CC2)[n+]3[H])n1
|
0.918 | 0.866 | 6 | 0.88 | 0.89 | 0.88 | 0.83 | 0.80 | 0.92 | ||||||
|
TC551
[H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3nc(N([H])C4CC4)ccc23)n1
|
0.911 | 0.847 | 6 | 0.88 | 0.88 | 0.91 | 0.91 | 0.78 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3c2ccc(N([H])C2CC2)[n+]3[H])n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -17.9194 | -0.751105 | 8 | 9 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3nc(N([H])C4CC4)ccc23)n1 |
T07 native IFP available |
T07 selection_import_t07 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -31.1967 | -1.28287 | 20 | 11 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3nc(N([H])C4CC4)ccc23)n1 |
T08 native IFP available |
T08 selection_import_t08 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -31.9198 | -1.26728 | 20 | 9 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3c2ccc(N([H])C2CC2)[n+]3[H])n1 |
T03 native IFP available |
T03 selection_import_t03 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -24.5663 | -1.25182 | 18 | 9 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3c2ccc(N([H])C2CC2)[n+]3[H])n1 |
T06 native IFP available |
T06 selection_import_t06 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -24.4746 | -1.01859 | 21 | 3 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3nc(N([H])C4CC4)ccc23)n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -27.244 | -1.07349 | 20 | 9 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3nc(N([H])C4CC4)ccc23)n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -27.2108 | -1.10388 | 11 | 8 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3c2ccc(N([H])C2CC2)[n+]3[H])n1 |
T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -21.5063 | -0.992809 | 18 | 5 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3c2ccc(N([H])C2CC2)[n+]3[H])n1 |
T09 native IFP available |
T09 selection_import_t09 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -30.4746 | -1.33185 | 19 | 8 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3c2ccc(N([H])C2CC2)[n+]3[H])n1 |
T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.5866 | -0.794776 | 12 | 8 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3nc(N([H])C4CC4)ccc23)n1 |
T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -16.4266 | -0.847474 | 14 | 5 | Pose |
| TC551 [H]N([H])C(=O)c1cncc(C(=O)N([H])Cc2cn([H])c3nc(N([H])C4CC4)ccc23)n1 |
T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -25.4194 | -1.19848 | 19 | 11 | Pose |