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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2 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 T02T03T05T07T09T10T11T12T14T17T20T21T22
Z49604116 0.940 0.852 10 0.85 0.78 0.80 0.89 0.81 0.89 0.80 0.91 0.94 0.84
Z49604116 0.934 0.893 3 0.93 0.85 0.90

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
Z49604116 T21
native IFP available
 T21
selection_import_t21
 0.940 1.000 0.828 native_similarity final_rank_score -30.4779 -0.995794 16 16 Pose
Z49604116 T10
native IFP available
 T10
selection_import_t10
 0.934 1.000 0.812 native_similarity final_rank_score -25.8494 -0.982614 19 11 Pose
Z49604116 T17
native IFP available
 T17
selection_import_t17
 0.908 1.000 0.737 native_similarity final_rank_score -19.0924 -0.799965 14 7 Pose
Z49604116 T20
native IFP available
 T20
selection_import_t20
 0.898 1.000 0.710 native_similarity final_rank_score -18.59 -0.736984 11 11 Pose
Z49604116 T07
native IFP available
 T07
selection_import_t07
 0.891 1.000 0.690 native_similarity final_rank_score -37.0671 -1.25157 18 11 Pose
Z49604116 T12
native IFP available
 T12
selection_import_t12
 0.891 1.000 0.687 native_similarity final_rank_score -20.8301 -0.967244 17 10 Pose
Z49604116 T02
native IFP available
 T02
selection_import_t02
 0.855 1.000 0.584 native_similarity final_rank_score -19.4906 -0.946596 19 5 Pose
Z49604116 T11
native IFP available
 T11
selection_import_t11
 0.846 1.000 0.559 native_similarity final_rank_score -28.6177 -0.895643 10 9 Pose
Z49604116 T22
native IFP available
 T22
selection_import_t22
 0.843 1.000 0.550 native_similarity final_rank_score -25.6203 -1.14157 23 16 Pose
Z49604116 T09
native IFP available
 T09
selection_import_t09
 0.813 1.000 0.465 native_similarity final_rank_score -24.6787 -0.928563 19 6 Pose
Z49604116 T05
native IFP available
 T05
selection_import_t05
 0.803 1.000 0.436 native_similarity final_rank_score -32.5527 -1.00866 10 9 Pose
Z49604116 T14
native IFP available
 T14
selection_import_t14
 0.797 1.000 0.420 native_similarity final_rank_score -26.6114 -0.9842 14 9 Pose
Z49604116 T03
native IFP available
 T03
selection_import_t03
 0.782 1.000 0.377 native_similarity final_rank_score -32.7967 -1.10461 14 11 Pose