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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
Reset
13 compounds in matrix 19 best compound-target hits listed 8 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 T01T02T03T08T09T15T16T17
OSA_Lib_285 0.909 0.909 1 0.91
OSA_Lib_28 0.846 0.846 1 0.85
OSA_Lib_280 0.843 0.843 1 0.84
OSA_Lib_281 0.843 0.835 2 0.84 0.83
OSA_Lib_28 0.834 0.824 4 0.83 0.82 0.81 0.82
OSA_Lib_28 0.833 0.833 1 0.83
OSA_Lib_285 0.827 0.807 2 0.83 0.79
OSA_Lib_170 0.807 0.807 1 0.81
OSA_Lib_28 0.807 0.807 1 0.81
OSA_Lib_289 0.807 0.792 2 0.78 0.81
OSA_Lib_280 0.758 0.758 1 0.76
OSA_Lib_281 0.758 0.758 1 0.76
OSA_Lib_285 0.743 0.743 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_285 T17
native IFP available
 T17
selection_import_t17
 0.909 1.000 0.740 native_similarity final_rank_score -22.0002 -0.719274 19 1 Pose
OSA_Lib_28 T03
native IFP available
 T03
selection_import_t03
 0.846 1.000 0.560 native_similarity final_rank_score -25.6924 -0.83178 16 0 Pose
OSA_Lib_280 T01
native IFP available
 T01
selection_import_t01
 0.843 1.000 0.552 native_similarity final_rank_score -22.4328 -0.818756 18 1 Pose
OSA_Lib_281 T02
native IFP available
 T02
selection_import_t02
 0.843 1.000 0.552 native_similarity final_rank_score -21.863 -0.829289 18 1 Pose
OSA_Lib_28 T01
native IFP available
 T01
selection_import_t01
 0.834 1.000 0.526 native_similarity final_rank_score -26.1461 -0.843661 20 0 Pose
OSA_Lib_28 T08
native IFP available
 T08
selection_import_t08
 0.833 1.000 0.523 native_similarity final_rank_score -32.3895 -1.08289 17 1 Pose
OSA_Lib_281 T09
native IFP available
 T09
selection_import_t09
 0.827 1.000 0.507 native_similarity final_rank_score -23.2483 -0.833756 18 1 Pose
OSA_Lib_285 T09
native IFP available
 T09
selection_import_t09
 0.827 1.000 0.507 native_similarity final_rank_score -25.6467 -0.855168 18 1 Pose
OSA_Lib_28 T16
native IFP available
 T16
selection_import_t16
 0.825 1.000 0.500 native_similarity final_rank_score -21.5739 -0.738868 14 2 Pose
OSA_Lib_28 T02
native IFP available
 T02
selection_import_t02
 0.823 1.000 0.495 native_similarity final_rank_score -26.2076 -0.84473 19 0 Pose
OSA_Lib_28 T15
native IFP available
 T15
selection_import_t15
 0.813 1.000 0.466 native_similarity final_rank_score -23.1681 -0.741924 14 2 Pose
OSA_Lib_28 T17
native IFP available
 T17
selection_import_t17
 0.807 1.000 0.450 native_similarity final_rank_score -23.4206 -0.763769 18 1 Pose
OSA_Lib_289 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -22.9267 -0.854533 13 2 Pose
OSA_Lib_170 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.0107 -0.870254 13 2 Pose
OSA_Lib_285 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -23.1293 -0.765866 16 1 Pose
OSA_Lib_289 T15
native IFP available
 T15
selection_import_t15
 0.777 1.000 0.362 native_similarity final_rank_score -23.9178 -0.907169 13 2 Pose
OSA_Lib_281 T16
native IFP available
 T16
selection_import_t16
 0.758 1.000 0.308 native_similarity final_rank_score -25.0495 -0.75193 16 3 Pose
OSA_Lib_280 T16
native IFP available
 T16
selection_import_t16
 0.758 1.000 0.308 native_similarity final_rank_score -26.6748 -0.882837 16 4 Pose
OSA_Lib_285 T16
native IFP available
 T16
selection_import_t16
 0.743 1.000 0.264 native_similarity final_rank_score -17.9617 -0.736168 15 3 Pose