8 compounds in matrix
28 best compound-target hits listed
16 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 | T11 | T13 | T14 | T15 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC552 | 0.956 | 0.877 | 6 | 0.86 | 0.83 | 0.87 | 0.93 | 0.82 | 0.96 | ||||||||||
| TC551 | 0.918 | 0.866 | 6 | 0.88 | 0.89 | 0.88 | 0.83 | 0.80 | 0.92 | ||||||||||
| TC551 | 0.911 | 0.847 | 6 | 0.88 | 0.88 | 0.91 | 0.91 | 0.78 | 0.73 | ||||||||||
| TC554 | 0.911 | 0.911 | 1 | 0.91 | |||||||||||||||
| TC553 | 0.872 | 0.841 | 3 | 0.87 | 0.87 | 0.78 | |||||||||||||
| TC553 | 0.854 | 0.826 | 4 | 0.81 | 0.85 | 0.83 | 0.81 | ||||||||||||
| TC55 | 0.835 | 0.835 | 1 | 0.84 | |||||||||||||||
| TC552 | 0.780 | 0.780 | 1 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC552 | T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -8.35862 | -0.767501 | 8 | 6 | Pose |
| TC552 | T11 native IFP available |
T11 selection_import_t11 |
0.925 | 1.000 | 0.786 | native_similarity | final_rank_score | -19.5221 | -0.876137 | 16 | 8 | Pose |
| TC551 | 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 | 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 | 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 |
| TC554 | T21 native IFP available |
T21 selection_import_t21 |
0.911 | 1.000 | 0.746 | native_similarity | final_rank_score | -23.9727 | -0.786404 | 17 | 6 | Pose |
| TC551 | 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 | 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 | 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 | 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 | 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 |
| TC553 | T04 native IFP available |
T04 selection_import_t04 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -26.699 | -0.951665 | 12 | 7 | Pose |
| TC552 | T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -16.1562 | -1.06213 | 17 | 7 | Pose |
| TC553 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -20.9812 | -0.92782 | 14 | 6 | Pose |
| TC552 | T04 native IFP available |
T04 selection_import_t04 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -15.1919 | -0.986889 | 13 | 5 | Pose |
| TC553 | T06 native IFP available |
T06 selection_import_t06 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -26.7043 | -0.952461 | 18 | 2 | Pose |
| TC55 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -23.6717 | -0.691654 | 14 | 4 | Pose |
| TC552 | T06 native IFP available |
T06 selection_import_t06 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.1167 | -0.953072 | 20 | 1 | Pose |
| TC553 | T09 native IFP available |
T09 selection_import_t09 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -28.7216 | -1.15484 | 18 | 6 | Pose |
| TC551 | 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 |
| TC552 | T13 native IFP available |
T13 selection_import_t13 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -26.2453 | -1.02531 | 17 | 10 | Pose |
| TC553 | T05 native IFP available |
T05 selection_import_t05 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.997 | -1.12186 | 12 | 12 | Pose |
| TC553 | T13 native IFP available |
T13 selection_import_t13 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -28.8816 | -1.07479 | 16 | 10 | Pose |
| TC551 | 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 |
| TC553 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -25.3995 | -0.929915 | 13 | 6 | Pose |
| TC551 | 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 |
| TC552 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -24.6827 | -0.913959 | 14 | 6 | Pose |
| TC551 | 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 |