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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40 compounds in matrix 58 best compound-target hits listed 14 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 T01T02T03T10T11T12T14T15T16T17T18T20T21T22
OSA_Lib_81 0.941 0.941 1 0.94
OSA_Lib_89 0.932 0.844 2 0.76 0.93
OSA_Lib_84 0.930 0.930 1 0.93
OSA_Lib_82 0.915 0.907 2 0.90 0.92
OSA_Lib_84 0.915 0.837 2 0.76 0.92
OSA_Lib_82 0.904 0.904 1 0.90
OSA_Lib_81 0.894 0.894 1 0.89
OSA_Lib_81 0.894 0.894 1 0.89
OSA_Lib_81 0.890 0.890 1 0.89
OSA_Lib_89 0.875 0.875 1 0.88
OSA_Lib_85 0.874 0.874 1 0.87
OSA_Lib_88 0.856 0.856 1 0.86
OSA_Lib_88 0.855 0.855 1 0.86
OSA_Lib_84 0.854 0.854 1 0.85
OSA_Lib_81 0.850 0.818 2 0.85 0.79
OSA_Lib_86 0.848 0.848 1 0.85
OSA_Lib_82 0.846 0.846 1 0.85
OSA_Lib_8 0.841 0.823 2 0.84 0.81
OSA_Lib_82 0.839 0.839 1 0.84
OSA_Lib_81 0.835 0.835 1 0.84
OSA_Lib_87 0.835 0.835 1 0.84
OSA_Lib_88 0.835 0.835 1 0.84
OSA_Lib_8 0.835 0.835 1 0.84
OSA_Lib_82 0.830 0.830 1 0.83
OSA_Lib_84 0.829 0.825 2 0.82 0.83
OSA_Lib_86 0.826 0.826 1 0.83
OSA_Lib_8 0.823 0.823 1 0.82
OSA_Lib_89 0.820 0.820 1 0.82
OSA_Lib_86 0.820 0.798 2 0.82 0.78
OSA_Lib_81 0.820 0.820 1 0.82
OSA_Lib_86 0.817 0.817 1 0.82
OSA_Lib_8 0.813 0.813 1 0.81
OSA_Lib_84 0.809 0.809 1 0.81
OSA_Lib_86 0.809 0.809 1 0.81
OSA_Lib_87 0.809 0.809 1 0.81
OSA_Lib_82 0.809 0.786 2 0.81 0.76
OSA_Lib_82 0.809 0.809 1 0.81
OSA_Lib_85 0.804 0.802 2 0.80 0.80
OSA_Lib_83 0.797 0.797 1 0.80
OSA_Lib_82 0.795 0.795 1 0.79

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_81 T10
native IFP available
 T10
selection_import_t10
 0.941 1.000 0.832 native_similarity final_rank_score -23.0298 -0.835326 18 8 Pose
OSA_Lib_89 T17
native IFP available
 T17
selection_import_t17
 0.932 1.000 0.807 native_similarity final_rank_score -27.9697 -0.69748 18 3 Pose
OSA_Lib_84 T10
native IFP available
 T10
selection_import_t10
 0.930 1.000 0.801 native_similarity final_rank_score -26.0776 -0.863376 18 11 Pose
OSA_Lib_82 T21
native IFP available
 T21
selection_import_t21
 0.915 1.000 0.758 native_similarity final_rank_score -28.1657 -0.779999 16 6 Pose
OSA_Lib_84 T21
native IFP available
 T21
selection_import_t21
 0.915 1.000 0.758 native_similarity final_rank_score -26.7147 -0.81959 16 6 Pose
OSA_Lib_82 T10
native IFP available
 T10
selection_import_t10
 0.904 1.000 0.725 native_similarity final_rank_score -21.1557 -0.827383 16 8 Pose
OSA_Lib_82 T03
native IFP available
 T03
selection_import_t03
 0.899 1.000 0.711 native_similarity final_rank_score -26.0308 -0.773302 18 3 Pose
OSA_Lib_81 T03
native IFP available
 T03
selection_import_t03
 0.894 1.000 0.698 native_similarity final_rank_score -28.3258 -0.774733 19 3 Pose
OSA_Lib_81 T21
native IFP available
 T21
selection_import_t21
 0.894 1.000 0.697 native_similarity final_rank_score -19.2281 -0.705079 16 8 Pose
OSA_Lib_81 T12
native IFP available
 T12
selection_import_t12
 0.890 1.000 0.685 native_similarity final_rank_score -25.4668 -0.737886 17 5 Pose
OSA_Lib_89 T03
native IFP available
 T03
selection_import_t03
 0.875 1.000 0.643 native_similarity final_rank_score -31.1721 -0.913339 21 1 Pose
OSA_Lib_85 T03
native IFP available
 T03
selection_import_t03
 0.874 1.000 0.639 native_similarity final_rank_score -23.6928 -0.723368 18 3 Pose
OSA_Lib_88 T02
native IFP available
 T02
selection_import_t02
 0.856 1.000 0.588 native_similarity final_rank_score -21.3959 -0.738821 22 1 Pose
OSA_Lib_88 T22
native IFP available
 T22
selection_import_t22
 0.855 1.000 0.586 native_similarity final_rank_score -32.2511 -0.899404 22 5 Pose
OSA_Lib_84 T03
native IFP available
 T03
selection_import_t03
 0.854 1.000 0.583 native_similarity final_rank_score -22.0939 -0.788506 21 1 Pose
OSA_Lib_81 T01
native IFP available
 T01
selection_import_t01
 0.850 1.000 0.570 native_similarity final_rank_score -19.2419 -0.713031 20 1 Pose
OSA_Lib_86 T03
native IFP available
 T03
selection_import_t03
 0.848 1.000 0.567 native_similarity final_rank_score -14.1142 -0.716421 20 1 Pose
OSA_Lib_82 T18
native IFP available
 T18
selection_import_t18
 0.846 1.000 0.559 native_similarity final_rank_score -23.2618 -0.616465 16 2 Pose
OSA_Lib_8 T01
native IFP available
 T01
selection_import_t01
 0.841 1.000 0.545 native_similarity final_rank_score -21.7645 -0.769156 22 0 Pose
OSA_Lib_82 T17
native IFP available
 T17
selection_import_t17
 0.839 1.000 0.540 native_similarity final_rank_score -22.6009 -0.613998 20 4 Pose
OSA_Lib_81 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.530 native_similarity final_rank_score -22.5626 -0.646048 18 1 Pose
OSA_Lib_88 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.530 native_similarity final_rank_score -25.171 -0.75419 18 2 Pose
OSA_Lib_87 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.530 native_similarity final_rank_score -19.8049 -0.690031 18 2 Pose
OSA_Lib_8 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.529 native_similarity final_rank_score -17.3479 -0.669875 14 2 Pose
OSA_Lib_82 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.515 native_similarity final_rank_score -19.6001 -0.760053 21 3 Pose
OSA_Lib_84 T18
native IFP available
 T18
selection_import_t18
 0.829 1.000 0.513 native_similarity final_rank_score -21.3714 -0.616087 15 2 Pose
OSA_Lib_86 T22
native IFP available
 T22
selection_import_t22
 0.826 1.000 0.503 native_similarity final_rank_score -19.4015 -0.824506 23 7 Pose
OSA_Lib_8 T02
native IFP available
 T02
selection_import_t02
 0.823 1.000 0.495 native_similarity final_rank_score -24.4144 -0.746045 19 0 Pose
OSA_Lib_86 T15
native IFP available
 T15
selection_import_t15
 0.820 1.000 0.485 native_similarity final_rank_score -25.3633 -0.674886 17 3 Pose
OSA_Lib_89 T15
native IFP available
 T15
selection_import_t15
 0.820 1.000 0.485 native_similarity final_rank_score -27.353 -0.781732 17 2 Pose
OSA_Lib_81 T02
native IFP available
 T02
selection_import_t02
 0.820 1.000 0.485 native_similarity final_rank_score -21.2528 -0.672378 20 2 Pose
OSA_Lib_84 T17
native IFP available
 T17
selection_import_t17
 0.820 1.000 0.485 native_similarity final_rank_score -23.1338 -0.71189 20 2 Pose
OSA_Lib_86 T20
native IFP available
 T20
selection_import_t20
 0.817 1.000 0.478 native_similarity final_rank_score -20.6108 -0.55695 12 3 Pose
OSA_Lib_8 T16
native IFP available
 T16
selection_import_t16
 0.813 1.000 0.465 native_similarity final_rank_score -24.0955 -0.687981 12 2 Pose
OSA_Lib_82 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -22.559 -0.742388 19 3 Pose
OSA_Lib_84 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -21.497 -0.787702 19 3 Pose
OSA_Lib_87 T02
native IFP available
 T02
selection_import_t02
 0.809 1.000 0.454 native_similarity final_rank_score -12.2414 -0.706021 19 2 Pose
OSA_Lib_86 T02
native IFP available
 T02
selection_import_t02
 0.809 1.000 0.454 native_similarity final_rank_score -12.6968 -0.69076 19 1 Pose
OSA_Lib_82 T15
native IFP available
 T15
selection_import_t15
 0.809 1.000 0.454 native_similarity final_rank_score -25.5439 -0.777259 20 2 Pose
OSA_Lib_8 T03
native IFP available
 T03
selection_import_t03
 0.805 1.000 0.443 native_similarity final_rank_score -24.4393 -0.756988 18 1 Pose
OSA_Lib_85 T17
native IFP available
 T17
selection_import_t17
 0.804 1.000 0.440 native_similarity final_rank_score -20.6115 -0.603954 19 2 Pose
OSA_Lib_85 T15
native IFP available
 T15
selection_import_t15
 0.801 1.000 0.431 native_similarity final_rank_score -23.1001 -0.64054 17 3 Pose
OSA_Lib_83 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.421 native_similarity final_rank_score -14.1605 -0.668718 18 1 Pose
OSA_Lib_82 T14
native IFP available
 T14
selection_import_t14
 0.795 1.000 0.413 native_similarity final_rank_score -20.5169 -0.610266 17 5 Pose
OSA_Lib_81 T16
native IFP available
 T16
selection_import_t16
 0.789 1.000 0.396 native_similarity final_rank_score -26.977 -0.719505 18 3 Pose
OSA_Lib_81 T17
native IFP available
 T17
selection_import_t17
 0.786 1.000 0.389 native_similarity final_rank_score -21.2626 -0.599605 19 3 Pose
OSA_Lib_84 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -25.2353 -0.715801 16 3 Pose
OSA_Lib_89 T16
native IFP available
 T16
selection_import_t16
 0.779 1.000 0.368 native_similarity final_rank_score -19.6707 -0.693535 15 2 Pose
OSA_Lib_86 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -21.2569 -0.566952 13 4 Pose
OSA_Lib_88 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -21.9758 -0.668577 13 4 Pose
OSA_Lib_89 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -21.2634 -0.659839 13 4 Pose
OSA_Lib_87 T16
native IFP available
 T16
selection_import_t16
 0.776 1.000 0.360 native_similarity final_rank_score -22.3595 -0.644249 16 2 Pose
OSA_Lib_88 T16
native IFP available
 T16
selection_import_t16
 0.773 1.000 0.352 native_similarity final_rank_score -24.512 -0.690429 17 3 Pose
OSA_Lib_82 T16
native IFP available
 T16
selection_import_t16
 0.763 1.000 0.322 native_similarity final_rank_score -20.0625 -0.632834 14 3 Pose
OSA_Lib_84 T16
native IFP available
 T16
selection_import_t16
 0.758 1.000 0.308 native_similarity final_rank_score -17.146 -0.669775 16 4 Pose
OSA_Lib_81 T18
native IFP available
 T18
selection_import_t18
 0.756 1.000 0.302 native_similarity final_rank_score -18.517 -0.540884 14 3 Pose
OSA_Lib_89 T11
native IFP available
 T11
selection_import_t11
 0.755 1.000 0.300 native_similarity final_rank_score -28.6626 -0.709935 15 2 Pose
OSA_Lib_88 T11
native IFP available
 T11
selection_import_t11
 0.753 1.000 0.294 native_similarity final_rank_score -20.7341 -0.682445 16 1 Pose