9 compounds in matrix
13 best compound-target hits listed
9 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 | T03 | T11 | T13 | T14 | T15 | T16 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TC1_203 | 0.886 | 0.886 | 1 | 0.89 | ||||||||
| OHD_TC1_206 | 0.861 | 0.855 | 3 | 0.85 | 0.86 | 0.86 | ||||||
| OHD_TC1_206 | 0.850 | 0.827 | 2 | 0.85 | 0.80 | |||||||
| OHD_TC1_202 | 0.753 | 0.753 | 1 | 0.75 | ||||||||
| OHD_TC1_203 | 0.753 | 0.731 | 2 | 0.75 | 0.71 | |||||||
| OHD_TC1_20 | 0.731 | 0.731 | 1 | 0.73 | ||||||||
| OHD_TC1_200 | 0.725 | 0.725 | 1 | 0.73 | ||||||||
| OHD_TC1_205 | 0.710 | 0.710 | 1 | 0.71 | ||||||||
| OHD_TC1_202 | 0.709 | 0.709 | 1 | 0.71 |
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_TC1_203 | T11 native IFP available |
T11 selection_import_t11 |
0.886 | 1.000 | 0.676 | native_similarity | final_rank_score | -22.4547 | -0.844945 | 13 | 3 | Pose |
| OHD_TC1_206 | T13 native IFP available |
T13 selection_import_t13 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -28.0177 | -0.85493 | 17 | 5 | Pose |
| OHD_TC1_206 | T21 native IFP available |
T21 selection_import_t21 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -26.5326 | -0.759625 | 16 | 12 | Pose |
| OHD_TC1_206 | T01 native IFP available |
T01 selection_import_t01 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -24.7481 | -0.729463 | 20 | 1 | Pose |
| OHD_TC1_206 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -25.7828 | -0.782825 | 17 | 2 | Pose |
| OHD_TC1_206 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -21.3692 | -0.668214 | 16 | 5 | Pose |
| OHD_TC1_203 | T14 native IFP available |
T14 selection_import_t14 |
0.753 | 1.000 | 0.294 | native_similarity | final_rank_score | -20.1418 | -0.768807 | 12 | 5 | Pose |
| OHD_TC1_202 | T14 native IFP available |
T14 selection_import_t14 |
0.753 | 1.000 | 0.294 | native_similarity | final_rank_score | -20.759 | -0.769837 | 12 | 6 | Pose |
| OHD_TC1_20 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -24.8724 | -1.06567 | 12 | 2 | Pose |
| OHD_TC1_200 | T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -33.1591 | -1.22863 | 19 | 5 | Pose |
| OHD_TC1_203 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -29.4541 | -1.14174 | 20 | 4 | Pose |
| OHD_TC1_205 | T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -30.5856 | -1.14229 | 20 | 4 | Pose |
| OHD_TC1_202 | T19 native IFP available |
T19 selection_import_t19 |
0.709 | 1.000 | 0.169 | native_similarity | final_rank_score | -32.3509 | -1.20876 | 21 | 4 | Pose |