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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6 compounds in matrix 11 best compound-target hits listed 11 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 T02T03T04T05T08T09T14T16T17T18T20
Z31287535 0.916 0.886 2 0.86 0.92
Z31287535 0.862 0.843 2 0.86 0.82
Z31287535 0.859 0.853 2 0.86 0.85
Z31287535 0.854 0.836 2 0.85 0.82
Z31287535 0.834 0.789 2 0.83 0.74
Z31287535 0.809 0.809 1 0.81

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
Z31287535 T17
native IFP available
 T17
selection_import_t17
 0.916 1.000 0.761 native_similarity final_rank_score -11.5359 -0.676813 17 4 Pose
Z31287535 T03
native IFP available
 T03
selection_import_t03
 0.862 1.000 0.605 native_similarity final_rank_score -22.6077 -0.759357 17 5 Pose
Z31287535 T05
native IFP available
 T05
selection_import_t05
 0.859 1.000 0.596 native_similarity final_rank_score -28.7493 -0.794939 16 3 Pose
Z31287535 T02
native IFP available
 T02
selection_import_t02
 0.855 1.000 0.586 native_similarity final_rank_score -21.2851 -0.767114 20 3 Pose
Z31287535 T09
native IFP available
 T09
selection_import_t09
 0.854 1.000 0.582 native_similarity final_rank_score -19.232 -0.707751 21 2 Pose
Z31287535 T08
native IFP available
 T08
selection_import_t08
 0.848 1.000 0.565 native_similarity final_rank_score -34.5323 -0.997526 18 10 Pose
Z31287535 T04
native IFP available
 T04
selection_import_t04
 0.834 1.000 0.525 native_similarity final_rank_score -27.7254 -0.795547 14 1 Pose
Z31287535 T20
native IFP available
 T20
selection_import_t20
 0.824 1.000 0.496 native_similarity final_rank_score -18.7157 -0.551435 11 4 Pose
Z31287535 T14
native IFP available
 T14
selection_import_t14
 0.819 1.000 0.484 native_similarity final_rank_score -23.6977 -0.812203 16 9 Pose
Z31287535 T18
native IFP available
 T18
selection_import_t18
 0.809 1.000 0.453 native_similarity final_rank_score -17.5939 -0.570236 15 5 Pose
Z31287535 T16
native IFP available
 T16
selection_import_t16
 0.745 1.000 0.270 native_similarity final_rank_score -23.6471 -0.694549 14 5 Pose