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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23 compounds in matrix 31 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 T01T02T03T10T15T16T17T18T20T21T22
OSA_Lib_71 0.923 0.923 1 0.92
OSA_Lib_77 0.915 0.915 1 0.91
OSA_Lib_78 0.908 0.827 4 0.91 0.79 0.78 0.84
OSA_Lib_77 0.891 0.891 1 0.89
OSA_Lib_78 0.885 0.885 1 0.89
OSA_Lib_77 0.875 0.875 1 0.88
OSA_Lib_78 0.848 0.848 1 0.85
OSA_Lib_78 0.843 0.843 1 0.84
OSA_Lib_78 0.841 0.841 1 0.84
OSA_Lib_76 0.830 0.830 1 0.83
OSA_Lib_70 0.827 0.827 1 0.83
OSA_Lib_78 0.823 0.821 2 0.82 0.82
OSA_Lib_70 0.820 0.818 2 0.82 0.82
OSA_Lib_7 0.807 0.800 2 0.79 0.81
OSA_Lib_78 0.804 0.804 1 0.80
OSA_Lib_72 0.803 0.790 2 0.78 0.80
OSA_Lib_77 0.798 0.798 1 0.80
OSA_Lib_70 0.792 0.792 1 0.79
OSA_Lib_74 0.786 0.781 2 0.78 0.79
OSA_Lib_76 0.776 0.776 1 0.78
OSA_Lib_77 0.771 0.771 1 0.77
OSA_Lib_75 0.763 0.763 1 0.76
OSA_Lib_71 0.745 0.745 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_71 T01
native IFP available
 T01
selection_import_t01
 0.923 1.000 0.780 native_similarity final_rank_score -24.2696 -0.917898 18 4 Pose
OSA_Lib_77 T10
native IFP available
 T10
selection_import_t10
 0.915 1.000 0.756 native_similarity final_rank_score -24.9909 -0.746091 17 6 Pose
OSA_Lib_78 T10
native IFP available
 T10
selection_import_t10
 0.908 1.000 0.737 native_similarity final_rank_score -22.0288 -0.695614 18 7 Pose
OSA_Lib_77 T21
native IFP available
 T21
selection_import_t21
 0.891 1.000 0.689 native_similarity final_rank_score -16.847 -0.754822 16 6 Pose
OSA_Lib_78 T21
native IFP available
 T21
selection_import_t21
 0.885 1.000 0.672 native_similarity final_rank_score -21.0343 -0.688986 17 5 Pose
OSA_Lib_77 T03
native IFP available
 T03
selection_import_t03
 0.875 1.000 0.643 native_similarity final_rank_score -26.9352 -0.857331 21 1 Pose
OSA_Lib_78 T03
native IFP available
 T03
selection_import_t03
 0.848 1.000 0.567 native_similarity final_rank_score -22.3876 -0.748739 20 1 Pose
OSA_Lib_78 T17
native IFP available
 T17
selection_import_t17
 0.843 1.000 0.553 native_similarity final_rank_score -23.6077 -0.628832 19 3 Pose
OSA_Lib_78 T20
native IFP available
 T20
selection_import_t20
 0.841 1.000 0.546 native_similarity final_rank_score -22.9741 -0.551435 13 4 Pose
OSA_Lib_78 T22
native IFP available
 T22
selection_import_t22
 0.835 1.000 0.529 native_similarity final_rank_score -25.56 -0.812608 22 9 Pose
OSA_Lib_76 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.515 native_similarity final_rank_score -17.7804 -0.765966 21 2 Pose
OSA_Lib_70 T03
native IFP available
 T03
selection_import_t03
 0.827 1.000 0.507 native_similarity final_rank_score -25.4041 -0.849662 20 0 Pose
OSA_Lib_78 T02
native IFP available
 T02
selection_import_t02
 0.823 1.000 0.495 native_similarity final_rank_score -25.3912 -0.77861 19 2 Pose
OSA_Lib_70 T18
native IFP available
 T18
selection_import_t18
 0.820 1.000 0.485 native_similarity final_rank_score -18.1005 -0.650554 9 2 Pose
OSA_Lib_78 T01
native IFP available
 T01
selection_import_t01
 0.820 1.000 0.485 native_similarity final_rank_score -17.1999 -0.706086 20 2 Pose
OSA_Lib_70 T15
native IFP available
 T15
selection_import_t15
 0.816 1.000 0.474 native_similarity final_rank_score -25.977 -0.825886 18 2 Pose
OSA_Lib_7 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.1026 -0.859993 13 2 Pose
OSA_Lib_78 T15
native IFP available
 T15
selection_import_t15
 0.804 1.000 0.441 native_similarity final_rank_score -22.4203 -0.661161 16 2 Pose
OSA_Lib_72 T16
native IFP available
 T16
selection_import_t16
 0.803 1.000 0.437 native_similarity final_rank_score -24.4565 -0.961942 14 2 Pose
OSA_Lib_77 T01
native IFP available
 T01
selection_import_t01
 0.798 1.000 0.424 native_similarity final_rank_score -25.251 -0.824522 18 2 Pose
OSA_Lib_7 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -24.1574 -0.910043 14 2 Pose
OSA_Lib_70 T16
native IFP available
 T16
selection_import_t16
 0.792 1.000 0.405 native_similarity final_rank_score -22.8323 -0.767597 17 2 Pose
OSA_Lib_78 T16
native IFP available
 T16
selection_import_t16
 0.789 1.000 0.396 native_similarity final_rank_score -21.2975 -0.624276 18 2 Pose
OSA_Lib_74 T16
native IFP available
 T16
selection_import_t16
 0.786 1.000 0.388 native_similarity final_rank_score -27.4408 -0.834446 13 3 Pose
OSA_Lib_74 T15
native IFP available
 T15
selection_import_t15
 0.777 1.000 0.362 native_similarity final_rank_score -26.48 -0.816593 13 3 Pose
OSA_Lib_72 T15
native IFP available
 T15
selection_import_t15
 0.777 1.000 0.362 native_similarity final_rank_score -23.9833 -0.965763 13 2 Pose
OSA_Lib_78 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -12.252 -0.596335 13 3 Pose
OSA_Lib_76 T16
native IFP available
 T16
selection_import_t16
 0.776 1.000 0.360 native_similarity final_rank_score -21.4728 -0.678809 16 2 Pose
OSA_Lib_77 T15
native IFP available
 T15
selection_import_t15
 0.771 1.000 0.345 native_similarity final_rank_score -26.0544 -0.690038 15 4 Pose
OSA_Lib_75 T16
native IFP available
 T16
selection_import_t16
 0.763 1.000 0.322 native_similarity final_rank_score -23.2683 -0.803186 14 1 Pose
OSA_Lib_71 T16
native IFP available
 T16
selection_import_t16
 0.745 1.000 0.270 native_similarity final_rank_score -22.5095 -0.877158 14 4 Pose