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 SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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30 compounds in matrix 37 best compound-target hits listed 12 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 T01T02T03T05T11T15T16T17T18T20T21T22
OSA_Lib_54 0.929 0.852 2 0.78 0.93
OSA_Lib_54 0.872 0.814 2 0.87 0.76
OSA_Lib_52 0.860 0.826 2 0.86 0.79
OSA_Lib_50 0.855 0.827 2 0.80 0.86
OSA_Lib_51 0.853 0.824 2 0.80 0.85
OSA_Lib_56 0.843 0.843 1 0.84
OSA_Lib_53 0.843 0.843 1 0.84
OSA_Lib_56 0.841 0.841 1 0.84
OSA_Lib_57 0.838 0.838 1 0.84
OSA_Lib_51 0.836 0.824 2 0.81 0.84
OSA_Lib_50 0.835 0.835 1 0.84
OSA_Lib_57 0.834 0.834 1 0.83
OSA_Lib_5 0.827 0.827 1 0.83
OSA_Lib_56 0.827 0.827 1 0.83
OSA_Lib_5 0.820 0.820 1 0.82
OSA_Lib_5 0.819 0.819 1 0.82
OSA_Lib_51 0.817 0.817 1 0.82
OSA_Lib_58 0.817 0.817 1 0.82
OSA_Lib_54 0.811 0.811 1 0.81
OSA_Lib_53 0.809 0.809 1 0.81
OSA_Lib_56 0.804 0.804 1 0.80
OSA_Lib_57 0.804 0.804 1 0.80
OSA_Lib_56 0.804 0.788 2 0.77 0.80
OSA_Lib_54 0.793 0.793 1 0.79
OSA_Lib_5 0.789 0.789 1 0.79
OSA_Lib_50 0.777 0.777 1 0.78
OSA_Lib_51 0.777 0.777 1 0.78
OSA_Lib_55 0.766 0.766 1 0.77
OSA_Lib_52 0.763 0.763 1 0.76
OSA_Lib_53 0.760 0.760 1 0.76

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_54 T20
native IFP available
 T20
selection_import_t20
 0.929 1.000 0.796 native_similarity final_rank_score -14.7756 -0.634289 11 3 Pose
OSA_Lib_54 T01
native IFP available
 T01
selection_import_t01
 0.872 1.000 0.634 native_similarity final_rank_score -20.0239 -0.930722 19 4 Pose
OSA_Lib_52 T01
native IFP available
 T01
selection_import_t01
 0.860 1.000 0.600 native_similarity final_rank_score -25.7271 -1.00743 18 2 Pose
OSA_Lib_50 T22
native IFP available
 T22
selection_import_t22
 0.855 1.000 0.586 native_similarity final_rank_score -30.7778 -0.845741 22 5 Pose
OSA_Lib_51 T21
native IFP available
 T21
selection_import_t21
 0.853 1.000 0.580 native_similarity final_rank_score -28.017 -0.649628 13 7 Pose
OSA_Lib_56 T22
native IFP available
 T22
selection_import_t22
 0.843 1.000 0.551 native_similarity final_rank_score -25.609 -0.790263 21 4 Pose
OSA_Lib_53 T03
native IFP available
 T03
selection_import_t03
 0.843 1.000 0.551 native_similarity final_rank_score -25.5784 -0.780724 20 0 Pose
OSA_Lib_56 T20
native IFP available
 T20
selection_import_t20
 0.841 1.000 0.546 native_similarity final_rank_score -17.1463 -0.515473 13 3 Pose
OSA_Lib_57 T18
native IFP available
 T18
selection_import_t18
 0.838 1.000 0.538 native_similarity final_rank_score -19.9621 -0.540004 10 1 Pose
OSA_Lib_51 T11
native IFP available
 T11
selection_import_t11
 0.836 1.000 0.532 native_similarity final_rank_score -24.5765 -0.643629 12 2 Pose
OSA_Lib_50 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.530 native_similarity final_rank_score -25.301 -0.738066 18 2 Pose
OSA_Lib_57 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.526 native_similarity final_rank_score -22.6971 -0.675058 20 1 Pose
OSA_Lib_5 T03
native IFP available
 T03
selection_import_t03
 0.827 1.000 0.507 native_similarity final_rank_score -24.3855 -0.784329 20 1 Pose
OSA_Lib_56 T03
native IFP available
 T03
selection_import_t03
 0.827 1.000 0.507 native_similarity final_rank_score -28.7833 -0.75976 20 1 Pose
OSA_Lib_5 T15
native IFP available
 T15
selection_import_t15
 0.820 1.000 0.485 native_similarity final_rank_score -23.5758 -0.723503 17 1 Pose
OSA_Lib_5 T22
native IFP available
 T22
selection_import_t22
 0.819 1.000 0.484 native_similarity final_rank_score -25.1163 -0.888021 21 1 Pose
OSA_Lib_58 T20
native IFP available
 T20
selection_import_t20
 0.817 1.000 0.478 native_similarity final_rank_score -19.7217 -0.577867 12 2 Pose
OSA_Lib_51 T20
native IFP available
 T20
selection_import_t20
 0.817 1.000 0.478 native_similarity final_rank_score -20.2641 -0.528325 12 4 Pose
OSA_Lib_51 T02
native IFP available
 T02
selection_import_t02
 0.812 1.000 0.464 native_similarity final_rank_score -18.9174 -0.686406 18 3 Pose
OSA_Lib_54 T22
native IFP available
 T22
selection_import_t22
 0.811 1.000 0.460 native_similarity final_rank_score -19.5218 -1.15682 19 10 Pose
OSA_Lib_53 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -24.5665 -0.803484 19 2 Pose
OSA_Lib_56 T15
native IFP available
 T15
selection_import_t15
 0.804 1.000 0.441 native_similarity final_rank_score -24.0895 -0.635254 16 2 Pose
OSA_Lib_56 T17
native IFP available
 T17
selection_import_t17
 0.804 1.000 0.440 native_similarity final_rank_score -26.759 -0.657565 19 3 Pose
OSA_Lib_57 T17
native IFP available
 T17
selection_import_t17
 0.804 1.000 0.440 native_similarity final_rank_score -21.6028 -0.62183 19 1 Pose
OSA_Lib_50 T16
native IFP available
 T16
selection_import_t16
 0.799 1.000 0.425 native_similarity final_rank_score -26.8626 -0.684273 15 3 Pose
OSA_Lib_51 T17
native IFP available
 T17
selection_import_t17
 0.795 1.000 0.414 native_similarity final_rank_score -26.2585 -0.603584 16 4 Pose
OSA_Lib_54 T05
native IFP available
 T05
selection_import_t05
 0.793 1.000 0.408 native_similarity final_rank_score -27.3369 -0.944417 11 3 Pose
OSA_Lib_52 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -25.1895 -0.928802 14 3 Pose
OSA_Lib_5 T16
native IFP available
 T16
selection_import_t16
 0.789 1.000 0.396 native_similarity final_rank_score -22.142 -0.728991 18 1 Pose
OSA_Lib_50 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -21.2571 -0.618699 13 4 Pose
OSA_Lib_51 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -23.0763 -0.604738 13 4 Pose
OSA_Lib_54 T16
native IFP available
 T16
selection_import_t16
 0.776 1.000 0.360 native_similarity final_rank_score -23.0868 -0.821339 16 4 Pose
OSA_Lib_56 T16
native IFP available
 T16
selection_import_t16
 0.771 1.000 0.345 native_similarity final_rank_score -29.4252 -0.647023 18 4 Pose
OSA_Lib_55 T16
native IFP available
 T16
selection_import_t16
 0.766 1.000 0.331 native_similarity final_rank_score -21.7876 -0.96119 13 4 Pose
OSA_Lib_52 T16
native IFP available
 T16
selection_import_t16
 0.763 1.000 0.322 native_similarity final_rank_score -24.9996 -0.959833 14 4 Pose
OSA_Lib_53 T16
native IFP available
 T16
selection_import_t16
 0.760 1.000 0.315 native_similarity final_rank_score -24.1187 -0.670221 15 2 Pose
OSA_Lib_54 T15
native IFP available
 T15
selection_import_t15
 0.756 1.000 0.302 native_similarity final_rank_score -25.6818 -0.880381 14 4 Pose