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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5 compounds in matrix 16 best compound-target hits listed 16 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 T01T02T03T05T07T08T09T10T11T13T14T15T17T19T20T21
Z56935963 0.897 0.868 5 0.90 0.89 0.80 0.90 0.86
Z56935963 0.896 0.810 4 0.83 0.90 0.80 0.71
Z56935963 0.891 0.882 2 0.87 0.89
Z56935963 0.863 0.831 4 0.83 0.84 0.86 0.80
Z56935963 0.740 0.740 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
Z56935963 T17
native IFP available
 T17
selection_import_t17
 0.897 1.000 0.705 native_similarity final_rank_score -25.5804 -0.899284 17 6 Pose
Z56935963 T07
native IFP available
 T07
selection_import_t07
 0.897 1.000 0.705 native_similarity final_rank_score -25.327 -1.4697 18 13 Pose
Z56935963 T10
native IFP available
 T10
selection_import_t10
 0.896 1.000 0.704 native_similarity final_rank_score -18.1922 -0.960557 15 10 Pose
Z56935963 T08
native IFP available
 T08
selection_import_t08
 0.891 1.000 0.690 native_similarity final_rank_score -29.976 -1.44502 18 11 Pose
Z56935963 T21
native IFP available
 T21
selection_import_t21
 0.891 1.000 0.689 native_similarity final_rank_score -24.3216 -0.937743 16 10 Pose
Z56935963 T13
native IFP available
 T13
selection_import_t13
 0.873 1.000 0.637 native_similarity final_rank_score -26.1024 -1.16114 22 7 Pose
Z56935963 T05
native IFP available
 T05
selection_import_t05
 0.863 1.000 0.610 native_similarity final_rank_score -27.6452 -1.1236 15 14 Pose
Z56935963 T20
native IFP available
 T20
selection_import_t20
 0.857 1.000 0.591 native_similarity final_rank_score -16.2907 -0.726783 11 5 Pose
Z56935963 T03
native IFP available
 T03
selection_import_t03
 0.837 1.000 0.533 native_similarity final_rank_score -24.7891 -1.05932 17 6 Pose
Z56935963 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.514 native_similarity final_rank_score -33.2433 -1.15427 19 6 Pose
Z56935963 T01
native IFP available
 T01
selection_import_t01
 0.827 1.000 0.505 native_similarity final_rank_score -27.2416 -1.18086 20 6 Pose
Z56935963 T15
native IFP available
 T15
selection_import_t15
 0.801 1.000 0.433 native_similarity final_rank_score -23.919 -0.926049 12 8 Pose
Z56935963 T09
native IFP available
 T09
selection_import_t09
 0.800 1.000 0.428 native_similarity final_rank_score -22.4422 -1.08513 19 11 Pose
Z56935963 T14
native IFP available
 T14
selection_import_t14
 0.796 1.000 0.418 native_similarity final_rank_score -26.4474 -1.00476 11 10 Pose
Z56935963 T11
native IFP available
 T11
selection_import_t11
 0.740 1.000 0.256 native_similarity final_rank_score -27.0159 -0.928591 16 6 Pose
Z56935963 T19
native IFP available
 T19
selection_import_t19
 0.711 1.000 0.173 native_similarity final_rank_score -31.1094 -1.30788 19 6 Pose