17 compounds in matrix
69 best compound-target hits listed
15 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 | T06 | T07 | T08 | T09 | T11 | T12 | T14 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_127 | 1.000 | 0.949 | 5 | 0.89 | 0.95 | 0.91 | 1.00 | 1.00 | ||||||||||
| OHD_Leishmania_128 | 0.960 | 0.869 | 6 | 0.92 | 0.96 | 0.90 | 0.87 | 0.75 | 0.81 | |||||||||
| OHD_Leishmania_129 | 0.953 | 0.942 | 2 | 0.93 | 0.95 | |||||||||||||
| OHD_Leishmania_124 | 0.946 | 0.890 | 7 | 0.81 | 0.91 | 0.95 | 0.92 | 0.94 | 0.82 | 0.88 | ||||||||
| OHD_Leishmania_125 | 0.941 | 0.930 | 3 | 0.92 | 0.94 | 0.92 | ||||||||||||
| OHD_Leishmania_126 | 0.941 | 0.885 | 8 | 0.85 | 0.79 | 0.94 | 0.92 | 0.94 | 0.92 | 0.88 | 0.84 | |||||||
| OHD_Leishmania_129 | 0.940 | 0.893 | 7 | 0.82 | 0.94 | 0.92 | 0.92 | 0.94 | 0.91 | 0.81 | ||||||||
| OHD_Leishmania_128 | 0.932 | 0.864 | 8 | 0.90 | 0.88 | 0.93 | 0.91 | 0.87 | 0.82 | 0.83 | 0.76 | |||||||
| OHD_Leishmania_124 | 0.924 | 0.913 | 3 | 0.90 | 0.92 | 0.92 | ||||||||||||
| OHD_Leishmania_127 | 0.923 | 0.917 | 4 | 0.91 | 0.92 | 0.92 | 0.92 | |||||||||||
| OHD_Leishmania_125 | 0.922 | 0.874 | 5 | 0.82 | 0.86 | 0.86 | 0.91 | 0.92 | ||||||||||
| OHD_Leishmania_123 | 0.914 | 0.914 | 1 | 0.91 | ||||||||||||||
| OHD_Leishmania_126 | 0.905 | 0.881 | 4 | 0.90 | 0.90 | 0.82 | 0.89 | |||||||||||
| OHD_Leishmania_12 | 0.884 | 0.833 | 3 | 0.88 | 0.79 | 0.82 | ||||||||||||
| OHD_Leishmania_122 | 0.834 | 0.834 | 1 | 0.83 | ||||||||||||||
| OHD_Leishmania_122 | 0.816 | 0.816 | 1 | 0.82 | ||||||||||||||
| OHD_Leishmania_122 | 0.778 | 0.778 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_127 | T07 native IFP available |
T07 selection_import_t07 |
1.000 | - | 1.000 | native_similarity | - | - | - | 19 | 6 | Pose |
| OHD_Leishmania_127 | T08 native IFP available |
T08 selection_import_t08 |
1.000 | - | 1.000 | native_similarity | - | - | - | 19 | 6 | Pose |
| OHD_Leishmania_128 | T05 native IFP available |
T05 selection_import_t05 |
0.960 | 1.000 | 0.884 | native_similarity | final_rank_score | -28.6237 | -0.843453 | 15 | 7 | Pose |
| OHD_Leishmania_129 | T05 native IFP available |
T05 selection_import_t05 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -25.3207 | -0.869858 | 16 | 7 | Pose |
| OHD_Leishmania_127 | T03 native IFP available |
T03 selection_import_t03 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -30.7846 | -0.780992 | 22 | 12 | Pose |
| OHD_Leishmania_124 | T06 native IFP available |
T06 selection_import_t06 |
0.946 | 1.000 | 0.845 | native_similarity | final_rank_score | -25.8189 | -0.83407 | 22 | 8 | Pose |
| OHD_Leishmania_124 | T09 native IFP available |
T09 selection_import_t09 |
0.942 | 1.000 | 0.834 | native_similarity | final_rank_score | -28.3698 | -0.887957 | 19 | 11 | Pose |
| OHD_Leishmania_125 | T08 native IFP available |
T08 selection_import_t08 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -40.4499 | -1.05532 | 19 | 7 | Pose |
| OHD_Leishmania_126 | T05 native IFP available |
T05 selection_import_t05 |
0.941 | 1.000 | 0.831 | native_similarity | final_rank_score | -26.4385 | -0.900904 | 15 | 6 | Pose |
| OHD_Leishmania_129 | T08 native IFP available |
T08 selection_import_t08 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -35.462 | -1.07542 | 16 | 10 | Pose |
| OHD_Leishmania_126 | T03 native IFP available |
T03 selection_import_t03 |
0.938 | 1.000 | 0.823 | native_similarity | final_rank_score | -25.4636 | -0.852745 | 21 | 9 | Pose |
| OHD_Leishmania_129 | T03 native IFP available |
T03 selection_import_t03 |
0.938 | 1.000 | 0.823 | native_similarity | final_rank_score | -24.8894 | -0.809782 | 21 | 6 | Pose |
| OHD_Leishmania_128 | T06 native IFP available |
T06 selection_import_t06 |
0.932 | 1.000 | 0.804 | native_similarity | final_rank_score | -28.646 | -0.813927 | 22 | 10 | Pose |
| OHD_Leishmania_129 | T04 native IFP available |
T04 selection_import_t04 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -36.6137 | -1.04369 | 15 | 7 | Pose |
| OHD_Leishmania_125 | T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -22.5704 | -0.69453 | 21 | 11 | Pose |
| OHD_Leishmania_125 | T07 native IFP available |
T07 selection_import_t07 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -38.7032 | -0.969977 | 19 | 9 | Pose |
| OHD_Leishmania_124 | T08 native IFP available |
T08 selection_import_t08 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -32.4057 | -1.06159 | 19 | 8 | Pose |
| OHD_Leishmania_126 | T06 native IFP available |
T06 selection_import_t06 |
0.924 | 1.000 | 0.782 | native_similarity | final_rank_score | -17.4952 | -0.913652 | 21 | 6 | Pose |
| OHD_Leishmania_127 | T08 native IFP available |
T08 selection_import_t08 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -38.3693 | -1.02977 | 23 | 9 | Pose |
| OHD_Leishmania_125 | T05 native IFP available |
T05 selection_import_t05 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -31.44 | -0.722747 | 18 | 6 | Pose |
| OHD_Leishmania_126 | T04 native IFP available |
T04 selection_import_t04 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -37.0925 | -1.20929 | 16 | 5 | Pose |
| OHD_Leishmania_124 | T07 native IFP available |
T07 selection_import_t07 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -34.8941 | -1.1484 | 20 | 9 | Pose |
| OHD_Leishmania_127 | T07 native IFP available |
T07 selection_import_t07 |
0.919 | 1.000 | 0.770 | native_similarity | final_rank_score | -43.1609 | -1.13927 | 24 | 9 | Pose |
| OHD_Leishmania_124 | T04 native IFP available |
T04 selection_import_t04 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -32.7223 | -1.02586 | 14 | 8 | Pose |
| OHD_Leishmania_128 | T04 native IFP available |
T04 selection_import_t04 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -35.7353 | -1.22448 | 14 | 10 | Pose |
| OHD_Leishmania_129 | T07 native IFP available |
T07 selection_import_t07 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -36.3708 | -1.09307 | 17 | 8 | Pose |
| OHD_Leishmania_129 | T06 native IFP available |
T06 selection_import_t06 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -26.7601 | -0.79232 | 23 | 6 | Pose |
| OHD_Leishmania_127 | T06 native IFP available |
T06 selection_import_t06 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -19.7957 | -0.688959 | 23 | 10 | Pose |
| OHD_Leishmania_129 | T09 native IFP available |
T09 selection_import_t09 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -26.7226 | -0.888501 | 18 | 12 | Pose |
| OHD_Leishmania_123 | T12 native IFP available |
T12 selection_import_t12 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -25.3653 | -0.97473 | 16 | 12 | Pose |
| OHD_Leishmania_128 | T08 native IFP available |
T08 selection_import_t08 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -35.2196 | -1.05159 | 18 | 9 | Pose |
| OHD_Leishmania_125 | T04 native IFP available |
T04 selection_import_t04 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -25.6976 | -0.846386 | 15 | 5 | Pose |
| OHD_Leishmania_127 | T04 native IFP available |
T04 selection_import_t04 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -23.6342 | -0.857405 | 15 | 6 | Pose |
| OHD_Leishmania_124 | T05 native IFP available |
T05 selection_import_t05 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -29.4225 | -0.844147 | 17 | 7 | Pose |
| OHD_Leishmania_127 | T05 native IFP available |
T05 selection_import_t05 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -29.7793 | -0.832875 | 17 | 9 | Pose |
| OHD_Leishmania_126 | T08 native IFP available |
T08 selection_import_t08 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -36.4993 | -1.13513 | 16 | 8 | Pose |
| OHD_Leishmania_128 | T07 native IFP available |
T07 selection_import_t07 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -36.5492 | -1.10122 | 20 | 8 | Pose |
| OHD_Leishmania_128 | T01 native IFP available |
T01 selection_import_t01 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -28.0459 | -0.802353 | 20 | 6 | Pose |
| OHD_Leishmania_126 | T07 native IFP available |
T07 selection_import_t07 |
0.900 | 1.000 | 0.716 | native_similarity | final_rank_score | -37.5088 | -1.2159 | 17 | 10 | Pose |
| OHD_Leishmania_124 | T03 native IFP available |
T03 selection_import_t03 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -24.7338 | -0.863725 | 22 | 11 | Pose |
| OHD_Leishmania_126 | T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -25.5599 | -0.846744 | 20 | 10 | Pose |
| OHD_Leishmania_127 | T01 native IFP available |
T01 selection_import_t01 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -31.4004 | -0.794938 | 21 | 10 | Pose |
| OHD_Leishmania_12 | T11 native IFP available |
T11 selection_import_t11 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -20.3319 | -0.775966 | 17 | 2 | Pose |
| OHD_Leishmania_124 | T20 native IFP available |
T20 selection_import_t20 |
0.883 | 1.000 | 0.666 | native_similarity | final_rank_score | -15.3983 | -0.558397 | 15 | 6 | Pose |
| OHD_Leishmania_128 | T02 native IFP available |
T02 selection_import_t02 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -29.0911 | -0.825936 | 20 | 6 | Pose |
| OHD_Leishmania_126 | T09 native IFP available |
T09 selection_import_t09 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -26.2924 | -0.89215 | 20 | 12 | Pose |
| OHD_Leishmania_128 | T12 native IFP available |
T12 selection_import_t12 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -30.4281 | -0.876972 | 20 | 10 | Pose |
| OHD_Leishmania_128 | T09 native IFP available |
T09 selection_import_t09 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -28.0835 | -0.827131 | 21 | 10 | Pose |
| OHD_Leishmania_125 | T02 native IFP available |
T02 selection_import_t02 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -23.1565 | -0.688344 | 22 | 3 | Pose |
| OHD_Leishmania_125 | T03 native IFP available |
T03 selection_import_t03 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -25.7615 | -0.75388 | 22 | 11 | Pose |
| OHD_Leishmania_126 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -24.7526 | -0.832378 | 21 | 6 | Pose |
| OHD_Leishmania_126 | T14 native IFP available |
T14 selection_import_t14 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -20.101 | -0.702858 | 19 | 9 | Pose |
| OHD_Leishmania_122 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.6922 | -0.736306 | 20 | 0 | Pose |
| OHD_Leishmania_128 | T14 native IFP available |
T14 selection_import_t14 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -23.3462 | -0.672055 | 19 | 10 | Pose |
| OHD_Leishmania_126 | T11 native IFP available |
T11 selection_import_t11 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -23.3389 | -0.745698 | 17 | 6 | Pose |
| OHD_Leishmania_12 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -16.9573 | -0.651353 | 11 | 3 | Pose |
| OHD_Leishmania_125 | T01 native IFP available |
T01 selection_import_t01 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -24.9528 | -0.6621 | 22 | 5 | Pose |
| OHD_Leishmania_124 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -21.8858 | -0.588615 | 13 | 4 | Pose |
| OHD_Leishmania_129 | T02 native IFP available |
T02 selection_import_t02 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.2252 | -0.754375 | 21 | 5 | Pose |
| OHD_Leishmania_122 | T08 native IFP available |
T08 selection_import_t08 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -31.1154 | -0.950542 | 19 | 4 | Pose |
| OHD_Leishmania_128 | T11 native IFP available |
T11 selection_import_t11 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -27.7839 | -0.796227 | 22 | 10 | Pose |
| OHD_Leishmania_129 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -18.2106 | -0.566033 | 13 | 7 | Pose |
| OHD_Leishmania_124 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -26.2953 | -0.886547 | 17 | 6 | Pose |
| OHD_Leishmania_128 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.7591 | -0.661871 | 15 | 6 | Pose |
| OHD_Leishmania_126 | T02 native IFP available |
T02 selection_import_t02 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -27.8055 | -0.870375 | 18 | 8 | Pose |
| OHD_Leishmania_12 | T14 native IFP available |
T14 selection_import_t14 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -18.9873 | -0.755197 | 16 | 7 | Pose |
| OHD_Leishmania_122 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -29.0959 | -0.60373 | 15 | 3 | Pose |
| OHD_Leishmania_128 | T20 native IFP available |
T20 selection_import_t20 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -19.9246 | -0.585557 | 12 | 7 | Pose |
| OHD_Leishmania_128 | T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -23.4261 | -0.720329 | 15 | 9 | Pose |