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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20 compounds in matrix 23 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 T01T02T03T10T11T15T16T17T18T21T22
OSA_Lib_43 0.922 0.863 2 0.92 0.80
OSA_Lib_43 0.915 0.915 1 0.91
OSA_Lib_4 0.893 0.893 1 0.89
OSA_Lib_409 0.891 0.844 2 0.80 0.89
OSA_Lib_43 0.886 0.886 1 0.89
OSA_Lib_43 0.861 0.861 1 0.86
OSA_Lib_43 0.859 0.859 1 0.86
OSA_Lib_4 0.830 0.830 1 0.83
OSA_Lib_43 0.829 0.809 2 0.79 0.83
OSA_Lib_42 0.826 0.826 1 0.83
OSA_Lib_40 0.826 0.826 1 0.83
OSA_Lib_43 0.819 0.819 1 0.82
OSA_Lib_41 0.819 0.819 1 0.82
OSA_Lib_41 0.806 0.806 1 0.81
OSA_Lib_47 0.797 0.797 1 0.80
OSA_Lib_43 0.786 0.786 1 0.79
OSA_Lib_4 0.782 0.782 1 0.78
OSA_Lib_40 0.777 0.777 1 0.78
OSA_Lib_46 0.758 0.758 1 0.76
OSA_Lib_49 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_43 T03
native IFP available
 T03
selection_import_t03
 0.922 1.000 0.777 native_similarity final_rank_score -27.1071 -0.763512 20 4 Pose
OSA_Lib_43 T10
native IFP available
 T10
selection_import_t10
 0.915 1.000 0.756 native_similarity final_rank_score -23.1346 -0.697015 17 8 Pose
OSA_Lib_4 T01
native IFP available
 T01
selection_import_t01
 0.893 1.000 0.693 native_similarity final_rank_score -26.0453 -0.824647 19 2 Pose
OSA_Lib_409 T21
native IFP available
 T21
selection_import_t21
 0.891 1.000 0.689 native_similarity final_rank_score -26.22 -0.909989 16 5 Pose
OSA_Lib_43 T21
native IFP available
 T21
selection_import_t21
 0.886 1.000 0.675 native_similarity final_rank_score -23.0492 -0.679749 16 6 Pose
OSA_Lib_43 T02
native IFP available
 T02
selection_import_t02
 0.861 1.000 0.602 native_similarity final_rank_score -7.77951 -0.72047 21 1 Pose
OSA_Lib_43 T11
native IFP available
 T11
selection_import_t11
 0.859 1.000 0.597 native_similarity final_rank_score -14.3967 -0.701244 12 4 Pose
OSA_Lib_4 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.515 native_similarity final_rank_score -18.9451 -0.771139 21 0 Pose
OSA_Lib_43 T18
native IFP available
 T18
selection_import_t18
 0.829 1.000 0.513 native_similarity final_rank_score -12.6493 -0.633522 15 2 Pose
OSA_Lib_42 T22
native IFP available
 T22
selection_import_t22
 0.826 1.000 0.503 native_similarity final_rank_score -19.546 -0.934745 23 5 Pose
OSA_Lib_40 T22
native IFP available
 T22
selection_import_t22
 0.826 1.000 0.502 native_similarity final_rank_score -18.4359 -0.959896 22 11 Pose
OSA_Lib_43 T01
native IFP available
 T01
selection_import_t01
 0.819 1.000 0.484 native_similarity final_rank_score -21.1926 -0.708844 18 2 Pose
OSA_Lib_41 T22
native IFP available
 T22
selection_import_t22
 0.819 1.000 0.482 native_similarity final_rank_score -23.5372 -0.892149 21 5 Pose
OSA_Lib_41 T02
native IFP available
 T02
selection_import_t02
 0.806 1.000 0.445 native_similarity final_rank_score -13.4658 -0.725312 20 1 Pose
OSA_Lib_43 T17
native IFP available
 T17
selection_import_t17
 0.804 1.000 0.440 native_similarity final_rank_score -24.5526 -0.713481 19 3 Pose
OSA_Lib_47 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.421 native_similarity final_rank_score -23.4829 -0.707745 18 2 Pose
OSA_Lib_409 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.419 native_similarity final_rank_score -26.1105 -0.882816 13 2 Pose
OSA_Lib_43 T15
native IFP available
 T15
selection_import_t15
 0.789 1.000 0.397 native_similarity final_rank_score -22.1539 -0.697339 15 4 Pose
OSA_Lib_43 T16
native IFP available
 T16
selection_import_t16
 0.786 1.000 0.389 native_similarity final_rank_score -19.0268 -0.694872 19 3 Pose
OSA_Lib_4 T16
native IFP available
 T16
selection_import_t16
 0.782 1.000 0.378 native_similarity final_rank_score -23.067 -0.737613 14 3 Pose
OSA_Lib_40 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -16.1221 -0.621667 13 3 Pose
OSA_Lib_46 T16
native IFP available
 T16
selection_import_t16
 0.758 1.000 0.308 native_similarity final_rank_score -24.007 -0.795479 16 3 Pose
OSA_Lib_49 T16
native IFP available
 T16
selection_import_t16
 0.743 1.000 0.264 native_similarity final_rank_score -22.9042 -0.694346 15 2 Pose