14 compounds in matrix
63 best compound-target hits listed
21 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 | T04 | T05 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_5 | 0.972 | 0.856 | 6 | 0.85 | 0.74 | 0.77 | 0.88 | 0.92 | 0.97 | |||||||||||||||
| OHD_MAC_53 | 0.953 | 0.857 | 3 | 0.86 | 0.76 | 0.95 | ||||||||||||||||||
| OHD_MAC_51 | 0.948 | 0.844 | 13 | 0.86 | 0.82 | 0.78 | 0.88 | 0.80 | 0.74 | 0.95 | 0.89 | 0.81 | 0.84 | 0.80 | 0.90 | 0.90 | ||||||||
| OHD_MAC_54 | 0.946 | 0.853 | 5 | 0.84 | 0.84 | 0.84 | 0.95 | 0.80 | ||||||||||||||||
| OHD_MAC_59 | 0.920 | 0.873 | 3 | 0.92 | 0.87 | 0.82 | ||||||||||||||||||
| OHD_MAC_55 | 0.915 | 0.883 | 4 | 0.84 | 0.88 | 0.92 | 0.90 | |||||||||||||||||
| OHD_MAC_54 | 0.905 | 0.862 | 3 | 0.90 | 0.87 | 0.82 | ||||||||||||||||||
| OHD_MAC_57 | 0.903 | 0.828 | 6 | 0.84 | 0.83 | 0.90 | 0.80 | 0.77 | 0.82 | |||||||||||||||
| OHD_MAC_58 | 0.900 | 0.858 | 4 | 0.84 | 0.86 | 0.90 | 0.82 | |||||||||||||||||
| OHD_MAC_51 | 0.896 | 0.833 | 4 | 0.86 | 0.90 | 0.76 | 0.82 | |||||||||||||||||
| OHD_MAC_52 | 0.872 | 0.844 | 2 | 0.87 | 0.82 | |||||||||||||||||||
| OHD_MAC_5 | 0.866 | 0.834 | 3 | 0.87 | 0.80 | 0.83 | ||||||||||||||||||
| OHD_MAC_50 | 0.854 | 0.840 | 5 | 0.85 | 0.85 | 0.84 | 0.82 | 0.84 | ||||||||||||||||
| OHD_MAC_53 | 0.834 | 0.816 | 2 | 0.80 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_5 | T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -12.2869 | -0.518654 | 10 | 7 | Pose |
| OHD_MAC_53 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -10.201 | -0.519069 | 12 | 6 | Pose |
| OHD_MAC_51 | T10 native IFP available |
T10 selection_import_t10 |
0.948 | 1.000 | 0.851 | native_similarity | final_rank_score | -16.6889 | -0.834522 | 18 | 15 | Pose |
| OHD_MAC_54 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -24.0027 | -0.989348 | 17 | 10 | Pose |
| OHD_MAC_5 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -31.3873 | -0.998446 | 20 | 15 | Pose |
| OHD_MAC_59 | T10 native IFP available |
T10 selection_import_t10 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -15.9713 | -0.699043 | 16 | 12 | Pose |
| OHD_MAC_55 | T08 native IFP available |
T08 selection_import_t08 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -31.1122 | -1.43305 | 19 | 14 | Pose |
| OHD_MAC_54 | T10 native IFP available |
T10 selection_import_t10 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -10.1527 | -0.822155 | 21 | 12 | Pose |
| OHD_MAC_51 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -26.3461 | -0.916306 | 19 | 16 | Pose |
| OHD_MAC_57 | T10 native IFP available |
T10 selection_import_t10 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -20.8037 | -0.747743 | 20 | 8 | Pose |
| OHD_MAC_55 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -25.7496 | -1.18497 | 16 | 15 | Pose |
| OHD_MAC_58 | T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -23.5317 | -0.876698 | 19 | 13 | Pose |
| OHD_MAC_51 | T22 native IFP available |
T22 selection_import_t22 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -21.2046 | -0.929491 | 25 | 16 | Pose |
| OHD_MAC_51 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -20.2713 | -0.91117 | 16 | 12 | Pose |
| OHD_MAC_51 | T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -21.574 | -0.72972 | 13 | 11 | Pose |
| OHD_MAC_5 | T10 native IFP available |
T10 selection_import_t10 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -19.2188 | -0.678437 | 17 | 10 | Pose |
| OHD_MAC_51 | T04 native IFP available |
T04 selection_import_t04 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -18.0906 | -0.747066 | 15 | 9 | Pose |
| OHD_MAC_55 | T07 native IFP available |
T07 selection_import_t07 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -25.7417 | -1.28846 | 20 | 11 | Pose |
| OHD_MAC_59 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -22.1136 | -0.871904 | 22 | 14 | Pose |
| OHD_MAC_52 | T02 native IFP available |
T02 selection_import_t02 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -26.4192 | -0.739736 | 21 | 3 | Pose |
| OHD_MAC_54 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -27.6817 | -0.894293 | 24 | 15 | Pose |
| OHD_MAC_5 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -24.1537 | -0.855829 | 24 | 13 | Pose |
| OHD_MAC_58 | T08 native IFP available |
T08 selection_import_t08 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -27.7468 | -0.995808 | 17 | 8 | Pose |
| OHD_MAC_51 | T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -20.736 | -0.851204 | 22 | 8 | Pose |
| OHD_MAC_53 | T13 native IFP available |
T13 selection_import_t13 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -16.3654 | -0.76243 | 23 | 15 | Pose |
| OHD_MAC_51 | T05 native IFP available |
T05 selection_import_t05 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -24.6515 | -0.986296 | 22 | 14 | Pose |
| OHD_MAC_50 | T02 native IFP available |
T02 selection_import_t02 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -24.0513 | -0.781358 | 24 | 4 | Pose |
| OHD_MAC_50 | T03 native IFP available |
T03 selection_import_t03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -27.2837 | -0.839079 | 19 | 5 | Pose |
| OHD_MAC_5 | T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -21.5322 | -0.761594 | 18 | 3 | Pose |
| OHD_MAC_57 | T03 native IFP available |
T03 selection_import_t03 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -16.3223 | -0.822861 | 15 | 8 | Pose |
| OHD_MAC_58 | T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -28.6675 | -0.872482 | 16 | 10 | Pose |
| OHD_MAC_54 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -29.5823 | -1.12452 | 18 | 8 | Pose |
| OHD_MAC_54 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -18.4097 | -0.798659 | 20 | 8 | Pose |
| OHD_MAC_54 | T05 native IFP available |
T05 selection_import_t05 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -29.7145 | -1.05516 | 21 | 10 | Pose |
| OHD_MAC_51 | T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -25.8914 | -0.846288 | 17 | 8 | Pose |
| OHD_MAC_50 | T15 native IFP available |
T15 selection_import_t15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.1383 | -0.706044 | 17 | 4 | Pose |
| OHD_MAC_55 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -23.5365 | -1.19834 | 17 | 10 | Pose |
| OHD_MAC_50 | T18 native IFP available |
T18 selection_import_t18 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -19.0824 | -0.609265 | 18 | 5 | Pose |
| OHD_MAC_57 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -27.0558 | -0.85615 | 18 | 9 | Pose |
| OHD_MAC_53 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -17.9208 | -0.716239 | 22 | 6 | Pose |
| OHD_MAC_5 | T17 native IFP available |
T17 selection_import_t17 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -21.3526 | -0.654202 | 21 | 6 | Pose |
| OHD_MAC_57 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -18.717 | -0.696111 | 16 | 5 | Pose |
| OHD_MAC_58 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -22.247 | -0.744021 | 16 | 4 | Pose |
| OHD_MAC_59 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -9.4504 | -0.674828 | 16 | 6 | Pose |
| OHD_MAC_51 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -14.1675 | -0.558384 | 11 | 6 | Pose |
| OHD_MAC_51 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -23.2635 | -0.868392 | 17 | 8 | Pose |
| OHD_MAC_54 | T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -12.2388 | -0.73689 | 21 | 8 | Pose |
| OHD_MAC_52 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.1582 | -0.641798 | 16 | 4 | Pose |
| OHD_MAC_50 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -19.377 | -0.689859 | 16 | 6 | Pose |
| OHD_MAC_51 | T14 native IFP available |
T14 selection_import_t14 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -19.9977 | -0.671838 | 12 | 8 | Pose |
| OHD_MAC_5 | T16 native IFP available |
T16 selection_import_t16 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -12.4923 | -0.636142 | 20 | 5 | Pose |
| OHD_MAC_53 | T01 native IFP available |
T01 selection_import_t01 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -19.6568 | -0.729863 | 21 | 6 | Pose |
| OHD_MAC_51 | T08 native IFP available |
T08 selection_import_t08 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -30.1583 | -0.974924 | 18 | 3 | Pose |
| OHD_MAC_54 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -12.9055 | -0.72724 | 18 | 3 | Pose |
| OHD_MAC_57 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -20.5018 | -0.687364 | 20 | 7 | Pose |
| OHD_MAC_51 | T19 native IFP available |
T19 selection_import_t19 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -25.0817 | -0.961514 | 12 | 15 | Pose |
| OHD_MAC_51 | T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -19.4456 | -0.842641 | 15 | 8 | Pose |
| OHD_MAC_57 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -21.4174 | -0.676669 | 19 | 5 | Pose |
| OHD_MAC_5 | T03 native IFP available |
T03 selection_import_t03 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -14.8438 | -0.726203 | 14 | 5 | Pose |
| OHD_MAC_53 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.314 | native_similarity | final_rank_score | -13.197 | -0.625569 | 24 | 9 | Pose |
| OHD_MAC_51 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -15.8775 | -0.726403 | 17 | 11 | Pose |
| OHD_MAC_51 | T09 native IFP available |
T09 selection_import_t09 |
0.743 | 1.000 | 0.267 | native_similarity | final_rank_score | -19.7113 | -0.798666 | 14 | 4 | Pose |
| OHD_MAC_5 | T02 native IFP available |
T02 selection_import_t02 |
0.741 | 1.000 | 0.260 | native_similarity | final_rank_score | -25.082 | -0.771985 | 14 | 6 | Pose |