8 compounds in matrix
24 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 | T06 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2020_19 | 0.921 | 0.841 | 5 | 0.82 | 0.92 | 0.81 | 0.78 | 0.89 | ||||||||||
| OHD_TB2020_17 | 0.914 | 0.863 | 3 | 0.81 | 0.87 | 0.91 | ||||||||||||
| OHD_TB2020_10 | 0.911 | 0.831 | 7 | 0.82 | 0.83 | 0.84 | 0.86 | 0.91 | 0.76 | 0.79 | ||||||||
| OHD_TB2020_18 | 0.908 | 0.908 | 1 | 0.91 | ||||||||||||||
| OHD_TB2020_17 | 0.907 | 0.834 | 4 | 0.84 | 0.78 | 0.80 | 0.91 | |||||||||||
| OHD_TB2020_11 | 0.866 | 0.866 | 1 | 0.87 | ||||||||||||||
| OHD_TB2020_1 | 0.838 | 0.838 | 1 | 0.84 | ||||||||||||||
| OHD_TB2020_1 | 0.822 | 0.817 | 2 | 0.81 | 0.82 |
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_TB2020_19 | T12 native IFP available |
T12 selection_import_t12 |
0.921 | 1.000 | 0.775 | native_similarity | final_rank_score | -27.8854 | -0.957658 | 17 | 10 | Pose |
| OHD_TB2020_17 | T13 native IFP available |
T13 selection_import_t13 |
0.914 | 1.000 | 0.756 | native_similarity | final_rank_score | -24.8972 | -0.809266 | 23 | 11 | Pose |
| OHD_TB2020_10 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -25.0598 | -0.858721 | 18 | 7 | Pose |
| OHD_TB2020_18 | T01 native IFP available |
T01 selection_import_t01 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -22.0942 | -0.833471 | 21 | 6 | Pose |
| OHD_TB2020_17 | T21 native IFP available |
T21 selection_import_t21 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -18.8309 | -0.708799 | 19 | 11 | Pose |
| OHD_TB2020_19 | T20 native IFP available |
T20 selection_import_t20 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -17.075 | -0.729544 | 14 | 6 | Pose |
| OHD_TB2020_17 | T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -28.0582 | -0.781966 | 15 | 12 | Pose |
| OHD_TB2020_11 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -25.0511 | -0.756119 | 21 | 1 | Pose |
| OHD_TB2020_10 | T09 native IFP available |
T09 selection_import_t09 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -26.1971 | -0.788754 | 19 | 1 | Pose |
| OHD_TB2020_17 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -22.0769 | -0.750081 | 18 | 4 | Pose |
| OHD_TB2020_10 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -18.7918 | -0.738134 | 17 | 4 | Pose |
| OHD_TB2020_1 | T01 native IFP available |
T01 selection_import_t01 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -22.1731 | -0.538849 | 19 | 3 | Pose |
| OHD_TB2020_10 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -31.6859 | -0.858604 | 16 | 2 | Pose |
| OHD_TB2020_1 | T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -29.8189 | -0.601181 | 15 | 6 | Pose |
| OHD_TB2020_10 | T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.6089 | -0.798064 | 20 | 3 | Pose |
| OHD_TB2020_19 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -15.0981 | -0.833631 | 17 | 5 | Pose |
| OHD_TB2020_1 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -25.0035 | -0.531165 | 18 | 4 | Pose |
| OHD_TB2020_19 | T14 native IFP available |
T14 selection_import_t14 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -23.3489 | -0.879147 | 15 | 10 | Pose |
| OHD_TB2020_17 | T06 native IFP available |
T06 selection_import_t06 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -18.9256 | -0.661547 | 20 | 2 | Pose |
| OHD_TB2020_17 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -21.3157 | -0.653428 | 14 | 6 | Pose |
| OHD_TB2020_10 | T22 native IFP available |
T22 selection_import_t22 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -35.5121 | -1.12891 | 22 | 7 | Pose |
| OHD_TB2020_17 | T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -22.1999 | -0.743576 | 17 | 5 | Pose |
| OHD_TB2020_19 | T19 native IFP available |
T19 selection_import_t19 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -28.001 | -1.1057 | 15 | 7 | Pose |
| OHD_TB2020_10 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -23.9725 | -0.734269 | 15 | 1 | Pose |