FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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20 compounds in matrix 26 best compound-target hits listed 10 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 T01T02T03T09T10T15T16T17T19T22
OSA_Lib_201 0.916 0.916 1 0.92
OSA_Lib_200 0.876 0.842 2 0.81 0.88
OSA_Lib_201 0.873 0.873 1 0.87
OSA_Lib_202 0.873 0.873 1 0.87
OSA_Lib_20 0.865 0.829 2 0.87 0.79
OSA_Lib_202 0.861 0.838 2 0.86 0.82
OSA_Lib_205 0.853 0.853 1 0.85
OSA_Lib_204 0.835 0.835 1 0.84
OSA_Lib_201 0.827 0.827 1 0.83
OSA_Lib_202 0.820 0.820 1 0.82
OSA_Lib_209 0.816 0.816 1 0.82
OSA_Lib_20 0.816 0.816 1 0.82
OSA_Lib_20 0.809 0.809 1 0.81
OSA_Lib_201 0.806 0.806 1 0.81
OSA_Lib_204 0.803 0.803 1 0.80
OSA_Lib_209 0.795 0.771 3 0.80 0.77 0.75
OSA_Lib_205 0.785 0.784 2 0.79 0.78
OSA_Lib_206 0.782 0.782 1 0.78
OSA_Lib_20 0.745 0.745 1 0.74
OSA_Lib_204 0.738 0.738 1 0.74

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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
OSA_Lib_201 T17
native IFP available
 T17
selection_import_t17
 0.916 1.000 0.761 native_similarity final_rank_score -13.868 -0.587769 17 3 Pose
OSA_Lib_200 T17
native IFP available
 T17
selection_import_t17
 0.876 1.000 0.645 native_similarity final_rank_score -8.28822 -0.675255 18 2 Pose
OSA_Lib_202 T10
native IFP available
 T10
selection_import_t10
 0.873 1.000 0.636 native_similarity final_rank_score -17.1413 -0.73519 14 7 Pose
OSA_Lib_201 T10
native IFP available
 T10
selection_import_t10
 0.873 1.000 0.636 native_similarity final_rank_score -25.8413 -0.694205 14 7 Pose
OSA_Lib_20 T03
native IFP available
 T03
selection_import_t03
 0.865 1.000 0.615 native_similarity final_rank_score -23.0834 -0.760862 22 0 Pose
OSA_Lib_202 T02
native IFP available
 T02
selection_import_t02
 0.861 1.000 0.602 native_similarity final_rank_score -11.1864 -0.729934 21 2 Pose
OSA_Lib_205 T09
native IFP available
 T09
selection_import_t09
 0.853 1.000 0.579 native_similarity final_rank_score -20.475 -0.89529 22 3 Pose
OSA_Lib_204 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.529 native_similarity final_rank_score -25.2225 -0.871491 14 3 Pose
OSA_Lib_201 T01
native IFP available
 T01
selection_import_t01
 0.827 1.000 0.507 native_similarity final_rank_score -14.2745 -0.711434 18 1 Pose
OSA_Lib_202 T01
native IFP available
 T01
selection_import_t01
 0.820 1.000 0.485 native_similarity final_rank_score -16.1401 -0.799654 20 3 Pose
OSA_Lib_209 T22
native IFP available
 T22
selection_import_t22
 0.816 1.000 0.476 native_similarity final_rank_score -28.58 -1.03493 17 7 Pose
OSA_Lib_20 T17
native IFP available
 T17
selection_import_t17
 0.816 1.000 0.475 native_similarity final_rank_score -23.1802 -0.658498 21 3 Pose
OSA_Lib_202 T03
native IFP available
 T03
selection_import_t03
 0.815 1.000 0.472 native_similarity final_rank_score -24.7766 -0.782227 17 1 Pose
OSA_Lib_200 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -21.7652 -0.808218 19 2 Pose
OSA_Lib_20 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -27.1676 -0.769983 17 3 Pose
OSA_Lib_201 T02
native IFP available
 T02
selection_import_t02
 0.806 1.000 0.445 native_similarity final_rank_score -14.9799 -0.702942 20 1 Pose
OSA_Lib_204 T16
native IFP available
 T16
selection_import_t16
 0.803 1.000 0.437 native_similarity final_rank_score -27.1277 -0.830825 14 2 Pose
OSA_Lib_209 T01
native IFP available
 T01
selection_import_t01
 0.795 1.000 0.415 native_similarity final_rank_score -26.4921 -0.904028 19 0 Pose
OSA_Lib_20 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -21.7469 -0.705396 14 2 Pose
OSA_Lib_205 T01
native IFP available
 T01
selection_import_t01
 0.785 1.000 0.386 native_similarity final_rank_score -26.2202 -0.919161 18 0 Pose
OSA_Lib_205 T16
native IFP available
 T16
selection_import_t16
 0.782 1.000 0.378 native_similarity final_rank_score -23.6707 -0.833666 14 3 Pose
OSA_Lib_206 T16
native IFP available
 T16
selection_import_t16
 0.782 1.000 0.378 native_similarity final_rank_score -23.611 -0.906967 14 2 Pose
OSA_Lib_209 T16
native IFP available
 T16
selection_import_t16
 0.773 1.000 0.352 native_similarity final_rank_score -24.5376 -0.865766 17 4 Pose
OSA_Lib_209 T19
native IFP available
 T19
selection_import_t19
 0.746 1.000 0.273 native_similarity final_rank_score -23.1209 -1.06874 23 3 Pose
OSA_Lib_20 T16
native IFP available
 T16
selection_import_t16
 0.745 1.000 0.270 native_similarity final_rank_score -22.9703 -0.704435 14 4 Pose
OSA_Lib_204 T19
native IFP available
 T19
selection_import_t19
 0.738 1.000 0.251 native_similarity final_rank_score -23.4159 -1.10502 21 3 Pose