13 compounds in matrix
38 best compound-target hits listed
20 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 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_83 | 0.908 | 0.857 | 3 | 0.82 | 0.84 | 0.91 | |||||||||||||||||
| KB_HAT_84 | 0.893 | 0.855 | 2 | 0.82 | 0.89 | ||||||||||||||||||
| KB_HAT_8 | 0.885 | 0.816 | 6 | 0.83 | 0.83 | 0.89 | 0.77 | 0.79 | 0.79 | ||||||||||||||
| KB_HAT_8 | 0.880 | 0.863 | 5 | 0.84 | 0.87 | 0.88 | 0.88 | 0.85 | |||||||||||||||
| KB_HAT_8 | 0.874 | 0.820 | 3 | 0.87 | 0.78 | 0.81 | |||||||||||||||||
| KB_HAT_86 | 0.861 | 0.826 | 4 | 0.86 | 0.85 | 0.79 | 0.80 | ||||||||||||||||
| KB_HAT_89 | 0.860 | 0.860 | 1 | 0.86 | |||||||||||||||||||
| KB_HAT_8 | 0.855 | 0.816 | 2 | 0.85 | 0.78 | ||||||||||||||||||
| KB_HAT_83 | 0.849 | 0.790 | 5 | 0.83 | 0.79 | 0.85 | 0.73 | 0.75 | |||||||||||||||
| KB_HAT_86 | 0.848 | 0.813 | 4 | 0.81 | 0.79 | 0.80 | 0.85 | ||||||||||||||||
| KB_HAT_88 | 0.793 | 0.793 | 1 | 0.79 | |||||||||||||||||||
| KB_HAT_80 | 0.777 | 0.777 | 1 | 0.78 | |||||||||||||||||||
| KB_HAT_85 | 0.731 | 0.731 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_83 | T17 native IFP available |
T17 selection_import_t17 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -17.8786 | -0.936697 | 14 | 3 | Pose |
| KB_HAT_84 | T22 native IFP available |
T22 selection_import_t22 |
0.893 | 1.000 | 0.694 | native_similarity | final_rank_score | -33.0892 | -1.08514 | 21 | 8 | Pose |
| KB_HAT_8 | T12 native IFP available |
T12 selection_import_t12 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -22.2364 | -0.836386 | 18 | 11 | Pose |
| KB_HAT_8 | T11 native IFP available |
T11 selection_import_t11 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -24.9219 | -0.80622 | 15 | 6 | Pose |
| KB_HAT_8 | T21 native IFP available |
T21 selection_import_t21 |
0.875 | 1.000 | 0.644 | native_similarity | final_rank_score | -23.7959 | -0.821569 | 15 | 9 | Pose |
| KB_HAT_8 | T03 native IFP available |
T03 selection_import_t03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -26.6563 | -0.898731 | 18 | 3 | Pose |
| KB_HAT_8 | T10 native IFP available |
T10 selection_import_t10 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -18.3463 | -0.771575 | 12 | 8 | Pose |
| KB_HAT_86 | T08 native IFP available |
T08 selection_import_t08 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -29.4533 | -1.07268 | 18 | 10 | Pose |
| KB_HAT_89 | T06 native IFP available |
T06 selection_import_t06 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -21.8962 | -0.726748 | 20 | 1 | Pose |
| KB_HAT_8 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -26.8946 | -0.884313 | 18 | 3 | Pose |
| KB_HAT_86 | T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -22.998 | -0.815467 | 15 | 9 | Pose |
| KB_HAT_83 | T16 native IFP available |
T16 selection_import_t16 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -24.6072 | -1.03606 | 14 | 7 | Pose |
| KB_HAT_8 | T22 native IFP available |
T22 selection_import_t22 |
0.849 | 1.000 | 0.567 | native_similarity | final_rank_score | -31.0152 | -0.967908 | 24 | 11 | Pose |
| KB_HAT_86 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -19.9457 | -0.671014 | 12 | 6 | Pose |
| KB_HAT_83 | T09 native IFP available |
T09 selection_import_t09 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -26.2748 | -1.21774 | 19 | 5 | Pose |
| KB_HAT_8 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -31.4469 | -0.994563 | 18 | 6 | Pose |
| KB_HAT_83 | T11 native IFP available |
T11 selection_import_t11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -23.2474 | -1.02853 | 18 | 4 | Pose |
| KB_HAT_8 | T07 native IFP available |
T07 selection_import_t07 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -31.9861 | -1.00617 | 16 | 3 | Pose |
| KB_HAT_8 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -30.1424 | -0.946846 | 16 | 6 | Pose |
| KB_HAT_83 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -20.9389 | -1.06444 | 16 | 4 | Pose |
| KB_HAT_84 | T13 native IFP available |
T13 selection_import_t13 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -28.2842 | -1.00869 | 17 | 6 | Pose |
| KB_HAT_86 | T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -30.2781 | -1.01311 | 16 | 7 | Pose |
| KB_HAT_8 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -18.0138 | -0.607793 | 9 | 5 | Pose |
| KB_HAT_86 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.436 | native_similarity | final_rank_score | -24.9503 | -0.840368 | 18 | 9 | Pose |
| KB_HAT_86 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -19.8372 | -0.696913 | 12 | 5 | Pose |
| KB_HAT_86 | T02 native IFP available |
T02 selection_import_t02 |
0.794 | 1.000 | 0.411 | native_similarity | final_rank_score | -28.9132 | -0.980348 | 16 | 7 | Pose |
| KB_HAT_8 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.5128 | -0.782021 | 14 | 8 | Pose |
| KB_HAT_83 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.59 | -1.09009 | 14 | 6 | Pose |
| KB_HAT_8 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.1843 | -0.72041 | 14 | 6 | Pose |
| KB_HAT_88 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.407 | native_similarity | final_rank_score | -20.5802 | -0.890918 | 11 | 6 | Pose |
| KB_HAT_86 | T17 native IFP available |
T17 selection_import_t17 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -22.5247 | -0.793793 | 17 | 5 | Pose |
| KB_HAT_8 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -21.7881 | -0.708024 | 14 | 2 | Pose |
| KB_HAT_8 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -23.3142 | -0.902357 | 16 | 6 | Pose |
| KB_HAT_80 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -20.3805 | -0.698427 | 13 | 3 | Pose |
| KB_HAT_8 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -23.4709 | -0.776292 | 11 | 4 | Pose |
| KB_HAT_83 | T20 native IFP available |
T20 selection_import_t20 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -14.6548 | -0.778157 | 8 | 5 | Pose |
| KB_HAT_85 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -21.3129 | -1.03719 | 12 | 4 | Pose |
| KB_HAT_83 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -33.3381 | -1.43171 | 20 | 9 | Pose |