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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11 compounds in matrix 25 best compound-target hits listed 16 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 T02T04T05T06T07T08T09T12T13T16T17T18T19T20T21T22
KB_chagas_122 0.922 0.867 2 0.81 0.92
KB_chagas_128 0.912 0.892 2 0.87 0.91
KB_chagas_122 0.898 0.834 3 0.84 0.76 0.90
KB_chagas_124 0.896 0.830 6 0.81 0.80 0.85 0.73 0.89 0.90
KB_chagas_123 0.895 0.895 1 0.90
KB_chagas_12 0.847 0.841 2 0.85 0.83
KB_chagas_127 0.845 0.803 4 0.84 0.84 0.81 0.72
KB_chagas_126 0.834 0.834 1 0.83
KB_chagas_127 0.832 0.832 1 0.83
KB_chagas_125 0.824 0.824 1 0.82
KB_chagas_121 0.779 0.754 2 0.78 0.73

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
KB_chagas_122 T21
native IFP available
 T21
selection_import_t21
 0.922 1.000 0.776 native_similarity final_rank_score -24.022 -0.907008 17 8 Pose
KB_chagas_128 T22
native IFP available
 T22
selection_import_t22
 0.912 1.000 0.748 native_similarity final_rank_score -28.3053 -0.931055 21 11 Pose
KB_chagas_122 T12
native IFP available
 T12
selection_import_t12
 0.898 1.000 0.707 native_similarity final_rank_score -31.2712 -1.14532 17 6 Pose
KB_chagas_124 T21
native IFP available
 T21
selection_import_t21
 0.896 1.000 0.704 native_similarity final_rank_score -25.9622 -1.40899 12 10 Pose
KB_chagas_123 T13
native IFP available
 T13
selection_import_t13
 0.895 1.000 0.700 native_similarity final_rank_score -26.6342 -1.24655 18 10 Pose
KB_chagas_124 T20
native IFP available
 T20
selection_import_t20
 0.894 1.000 0.696 native_similarity final_rank_score -18.1312 -0.996377 12 7 Pose
KB_chagas_128 T09
native IFP available
 T09
selection_import_t09
 0.872 1.000 0.634 native_similarity final_rank_score -24.0334 -0.792133 19 4 Pose
KB_chagas_124 T12
native IFP available
 T12
selection_import_t12
 0.852 1.000 0.578 native_similarity final_rank_score -29.0274 -1.63635 14 16 Pose
KB_chagas_12 T05
native IFP available
 T05
selection_import_t05
 0.847 1.000 0.564 native_similarity final_rank_score -24.7991 -1.01775 15 5 Pose
KB_chagas_127 T02
native IFP available
 T02
selection_import_t02
 0.845 1.000 0.557 native_similarity final_rank_score -27.1135 -0.809342 21 2 Pose
KB_chagas_122 T05
native IFP available
 T05
selection_import_t05
 0.841 1.000 0.545 native_similarity final_rank_score -27.4022 -0.981527 12 4 Pose
KB_chagas_127 T08
native IFP available
 T08
selection_import_t08
 0.841 1.000 0.545 native_similarity final_rank_score -33.4321 -1.06792 18 4 Pose
KB_chagas_12 T06
native IFP available
 T06
selection_import_t06
 0.834 1.000 0.526 native_similarity final_rank_score -23.3099 -0.808791 20 0 Pose
KB_chagas_126 T07
native IFP available
 T07
selection_import_t07
 0.834 1.000 0.525 native_similarity final_rank_score -26.4827 -1.16759 20 2 Pose
KB_chagas_127 T05
native IFP available
 T05
selection_import_t05
 0.832 1.000 0.521 native_similarity final_rank_score -27.3957 -0.886892 14 5 Pose
KB_chagas_125 T18
native IFP available
 T18
selection_import_t18
 0.824 1.000 0.498 native_similarity final_rank_score -21.0326 -0.661369 16 5 Pose
KB_chagas_122 T04
native IFP available
 T04
selection_import_t04
 0.813 1.000 0.465 native_similarity final_rank_score -21.9807 -0.836649 11 1 Pose
KB_chagas_127 T17
native IFP available
 T17
selection_import_t17
 0.811 1.000 0.460 native_similarity final_rank_score -23.3137 -0.710378 16 3 Pose
KB_chagas_124 T04
native IFP available
 T04
selection_import_t04
 0.807 1.000 0.448 native_similarity final_rank_score -22.3982 -1.31974 10 7 Pose
KB_chagas_124 T05
native IFP available
 T05
selection_import_t05
 0.796 1.000 0.416 native_similarity final_rank_score -33.7757 -1.78179 10 8 Pose
KB_chagas_121 T04
native IFP available
 T04
selection_import_t04
 0.779 1.000 0.368 native_similarity final_rank_score -22.7321 -1.08268 10 0 Pose
KB_chagas_122 T09
native IFP available
 T09
selection_import_t09
 0.763 1.000 0.323 native_similarity final_rank_score -25.4342 -0.879063 13 2 Pose
KB_chagas_124 T19
native IFP available
 T19
selection_import_t19
 0.735 1.000 0.243 native_similarity final_rank_score -28.6704 -1.63674 8 12 Pose
KB_chagas_121 T16
native IFP available
 T16
selection_import_t16
 0.729 1.000 0.225 native_similarity final_rank_score -20.8022 -1.0574 13 4 Pose
KB_chagas_127 T19
native IFP available
 T19
selection_import_t19
 0.715 1.000 0.186 native_similarity final_rank_score -29.5374 -0.985293 24 3 Pose