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
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7 compounds in matrix 13 best compound-target hits listed 13 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 T01T02T05T07T08T09T10T11T13T14T17T19T21
Z56900576 0.926 0.818 2 0.71 0.93
Z56900576 0.906 0.898 2 0.91 0.89
Z56900576 0.896 0.860 3 0.81 0.88 0.90
Z56900576 0.867 0.831 3 0.81 0.82 0.87
Z56900576 0.828 0.828 1 0.83
Z56900576 0.789 0.789 1 0.79
Z56900576 0.756 0.756 1 0.76

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
Z56900576 T21
native IFP available
 T21
selection_import_t21
 0.926 1.000 0.790 native_similarity final_rank_score -23.5246 -1.09863 15 10 Pose
Z56900576 T07
native IFP available
 T07
selection_import_t07
 0.906 1.000 0.733 native_similarity final_rank_score -33.0446 -1.37557 15 10 Pose
Z56900576 T08
native IFP available
 T08
selection_import_t08
 0.896 1.000 0.703 native_similarity final_rank_score -34.2305 -1.2819 17 9 Pose
Z56900576 T10
native IFP available
 T10
selection_import_t10
 0.889 1.000 0.682 native_similarity final_rank_score -24.7834 -0.993154 14 11 Pose
Z56900576 T05
native IFP available
 T05
selection_import_t05
 0.877 1.000 0.648 native_similarity final_rank_score -23.5963 -1.13882 16 15 Pose
Z56900576 T13
native IFP available
 T13
selection_import_t13
 0.867 1.000 0.620 native_similarity final_rank_score -24.852 -1.18078 21 8 Pose
Z56900576 T14
native IFP available
 T14
selection_import_t14
 0.828 1.000 0.508 native_similarity final_rank_score -22.8326 -1.04153 12 9 Pose
Z56900576 T09
native IFP available
 T09
selection_import_t09
 0.819 1.000 0.483 native_similarity final_rank_score -22.3772 -1.05921 17 5 Pose
Z56900576 T01
native IFP available
 T01
selection_import_t01
 0.806 1.000 0.446 native_similarity final_rank_score -30.1715 -1.16389 18 5 Pose
Z56900576 T02
native IFP available
 T02
selection_import_t02
 0.806 1.000 0.446 native_similarity final_rank_score -29.2064 -1.22007 18 5 Pose
Z56900576 T11
native IFP available
 T11
selection_import_t11
 0.789 1.000 0.398 native_similarity final_rank_score -31.8984 -1.02214 16 7 Pose
Z56900576 T17
native IFP available
 T17
selection_import_t17
 0.756 1.000 0.302 native_similarity final_rank_score -26.8243 -1.01688 17 8 Pose
Z56900576 T19
native IFP available
 T19
selection_import_t19
 0.711 1.000 0.173 native_similarity final_rank_score -24.8286 -1.31227 19 9 Pose