7 compounds in matrix
35 best compound-target hits listed
17 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 | T07 | T09 | T10 | T11 | T12 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC491 | 0.932 | 0.855 | 8 | 0.90 | 0.86 | 0.78 | 0.93 | 0.86 | 0.77 | 0.81 | 0.92 | |||||||||
| TC490 | 0.923 | 0.821 | 8 | 0.83 | 0.78 | 0.92 | 0.79 | 0.73 | 0.82 | 0.79 | 0.91 | |||||||||
| TC492 | 0.918 | 0.844 | 2 | 0.77 | 0.92 | |||||||||||||||
| TC490 | 0.912 | 0.863 | 6 | 0.89 | 0.81 | 0.79 | 0.91 | 0.89 | 0.89 | |||||||||||
| TC493 | 0.905 | 0.849 | 2 | 0.79 | 0.90 | |||||||||||||||
| TC49 | 0.898 | 0.898 | 1 | 0.90 | ||||||||||||||||
| TC491 | 0.887 | 0.803 | 8 | 0.82 | 0.80 | 0.79 | 0.79 | 0.80 | 0.77 | 0.77 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC491 | T10 native IFP available |
T10 selection_import_t10 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -24.0093 | -0.75975 | 18 | 14 | Pose |
| TC490 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.779 | native_similarity | final_rank_score | -27.0043 | -0.997003 | 13 | 15 | Pose |
| TC491 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -20.9201 | -0.629948 | 12 | 5 | Pose |
| TC492 | T21 native IFP available |
T21 selection_import_t21 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -22.5941 | -0.646628 | 16 | 6 | Pose |
| TC490 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -24.3843 | -0.960144 | 16 | 8 | Pose |
| TC490 | T22 native IFP available |
T22 selection_import_t22 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -28.7778 | -1.17714 | 24 | 8 | Pose |
| TC493 | T21 native IFP available |
T21 selection_import_t21 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -31.6709 | -0.892681 | 18 | 7 | Pose |
| TC491 | T01 native IFP available |
T01 selection_import_t01 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -23.0339 | -0.816086 | 22 | 7 | Pose |
| TC49 | T21 native IFP available |
T21 selection_import_t21 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -27.1099 | -1.04587 | 15 | 4 | Pose |
| TC490 | T21 native IFP available |
T21 selection_import_t21 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -25.6278 | -0.950828 | 14 | 13 | Pose |
| TC490 | T01 native IFP available |
T01 selection_import_t01 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -23.938 | -0.884212 | 18 | 8 | Pose |
| TC491 | T21 native IFP available |
T21 selection_import_t21 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -27.6005 | -0.792634 | 20 | 12 | Pose |
| TC490 | T11 native IFP available |
T11 selection_import_t11 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -21.92 | -0.951026 | 19 | 6 | Pose |
| TC491 | T12 native IFP available |
T12 selection_import_t12 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -25.6544 | -0.745338 | 15 | 8 | Pose |
| TC491 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -25.9836 | -0.728849 | 20 | 5 | Pose |
| TC490 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -25.4432 | -0.920244 | 18 | 4 | Pose |
| TC491 | T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -36.652 | -1.02914 | 15 | 6 | Pose |
| TC490 | T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -23.4365 | -0.936301 | 21 | 5 | Pose |
| TC490 | T07 native IFP available |
T07 selection_import_t07 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -30.7694 | -1.17998 | 18 | 4 | Pose |
| TC491 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -21.8232 | -0.655486 | 17 | 3 | Pose |
| TC491 | T17 native IFP available |
T17 selection_import_t17 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -21.3679 | -0.728973 | 22 | 7 | Pose |
| TC491 | T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.7641 | -0.706539 | 15 | 7 | Pose |
| TC493 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.5081 | -0.671888 | 14 | 3 | Pose |
| TC491 | T14 native IFP available |
T14 selection_import_t14 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -24.0081 | -0.658079 | 16 | 8 | Pose |
| TC490 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -22.9516 | -0.789422 | 12 | 7 | Pose |
| TC491 | T11 native IFP available |
T11 selection_import_t11 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -24.5446 | -0.722783 | 18 | 5 | Pose |
| TC490 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -18.066 | -0.739833 | 15 | 5 | Pose |
| TC490 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.2154 | -0.918954 | 18 | 2 | Pose |
| TC490 | T03 native IFP available |
T03 selection_import_t03 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -25.5333 | -1.03644 | 14 | 7 | Pose |
| TC491 | T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -24.4604 | -0.781481 | 17 | 6 | Pose |
| TC491 | T19 native IFP available |
T19 selection_import_t19 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.9796 | -0.84944 | 16 | 11 | Pose |
| TC491 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -19.125 | -0.650967 | 15 | 6 | Pose |
| TC492 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -23.0443 | -0.604281 | 19 | 5 | Pose |
| TC491 | T18 native IFP available |
T18 selection_import_t18 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -16.3154 | -0.572857 | 17 | 4 | Pose |
| TC490 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -21.2146 | -0.819574 | 14 | 5 | Pose |