1 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T04 | T05 | T07 | T12 | T14 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
ulfkktlib_3012
[H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N
|
0.862 | 0.802 | 8 | 0.75 | 0.85 | 0.81 | 0.86 | 0.83 | 0.76 | 0.73 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T07 native IFP available |
T07 selection_import_t07 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -28.8514 | -1.67971 | 11 | 15 | Pose |
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T04 native IFP available |
T04 selection_import_t04 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -22.7179 | -1.44821 | 11 | 10 | Pose |
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T21 native IFP available |
T21 selection_import_t21 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -24.205 | -1.42704 | 13 | 14 | Pose |
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T12 native IFP available |
T12 selection_import_t12 |
0.827 | 1.000 | 0.506 | native_similarity | final_rank_score | -27.0378 | -1.57076 | 16 | 10 | Pose |
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T05 native IFP available |
T05 selection_import_t05 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -24.4936 | -1.63926 | 12 | 6 | Pose |
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T14 native IFP available |
T14 selection_import_t14 |
0.757 | 1.000 | 0.306 | native_similarity | final_rank_score | -22.5753 | -1.24059 | 10 | 4 | Pose |
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T03 native IFP available |
T03 selection_import_t03 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -24.7668 | -1.52238 | 10 | 9 | Pose |
| ulfkktlib_3012 [H]ON([H])/C=N/c1nncc(-c2ccccc2)c1C#N |
T17 native IFP available |
T17 selection_import_t17 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -23.1711 | -1.37125 | 14 | 13 | Pose |