1 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T05 | T09 | T15 | T16 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z14342059
O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12
|
0.865 | 0.804 | 9 | 0.80 | 0.81 | 0.82 | 0.77 | 0.83 | 0.78 | 0.71 | 0.85 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T22 native IFP available |
T22 selection_import_t22 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -28.0781 | -0.968638 | 22 | 9 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T21 native IFP available |
T21 selection_import_t21 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -21.1563 | -0.743852 | 14 | 12 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -18.8166 | -0.716776 | 15 | 4 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -22.0869 | -0.916895 | 13 | 8 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T03 native IFP available |
T03 selection_import_t03 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -24.8311 | -0.911895 | 13 | 2 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T01 native IFP available |
T01 selection_import_t01 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.3755 | -0.794756 | 17 | 0 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -14.6809 | -0.748881 | 15 | 3 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.335 | native_similarity | final_rank_score | -21.7394 | -0.808344 | 11 | 3 | Pose |
| Z14342059 O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12 |
T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.165 | native_similarity | final_rank_score | -31.6066 | -1.0664 | 23 | 4 | Pose |