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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40 compounds in matrix 63 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 T01T02T03T08T10T11T15T16T17T18T20T22
OSA_Lib_220 0.893 0.893 1 0.89
OSA_Lib_225 0.877 0.877 1 0.88
OSA_Lib_225 0.859 0.859 1 0.86
OSA_Lib_224 0.855 0.820 3 0.83 0.78 0.86
OSA_Lib_222 0.850 0.804 2 0.85 0.76
OSA_Lib_226 0.845 0.840 2 0.83 0.85
OSA_Lib_226 0.845 0.845 1 0.84
OSA_Lib_220 0.845 0.809 2 0.84 0.77
OSA_Lib_221 0.841 0.841 1 0.84
OSA_Lib_223 0.838 0.838 1 0.84
OSA_Lib_228 0.837 0.837 1 0.84
OSA_Lib_220 0.835 0.835 1 0.84
OSA_Lib_223 0.835 0.812 2 0.79 0.84
OSA_Lib_222 0.835 0.835 1 0.83
OSA_Lib_224 0.835 0.835 1 0.83
OSA_Lib_226 0.835 0.835 1 0.83
OSA_Lib_228 0.834 0.834 1 0.83
OSA_Lib_227 0.834 0.834 1 0.83
OSA_Lib_225 0.834 0.829 3 0.83 0.82 0.83
OSA_Lib_221 0.830 0.830 1 0.83
OSA_Lib_221 0.827 0.827 1 0.83
OSA_Lib_229 0.827 0.827 1 0.83
OSA_Lib_228 0.824 0.824 1 0.82
OSA_Lib_227 0.823 0.823 1 0.82
OSA_Lib_229 0.823 0.823 1 0.82
OSA_Lib_226 0.821 0.810 2 0.82 0.80
OSA_Lib_227 0.820 0.814 2 0.81 0.82
OSA_Lib_220 0.820 0.820 1 0.82
OSA_Lib_227 0.820 0.820 1 0.82
OSA_Lib_22 0.816 0.816 1 0.82
OSA_Lib_223 0.816 0.816 1 0.82
OSA_Lib_221 0.809 0.809 1 0.81
OSA_Lib_226 0.809 0.809 1 0.81
OSA_Lib_229 0.809 0.808 2 0.81 0.81
OSA_Lib_224 0.807 0.807 1 0.81
OSA_Lib_225 0.807 0.800 2 0.79 0.81
OSA_Lib_228 0.802 0.802 1 0.80
OSA_Lib_227 0.802 0.802 1 0.80
OSA_Lib_227 0.801 0.801 1 0.80
OSA_Lib_228 0.799 0.798 2 0.80 0.80

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_220 T10
native IFP available
 T10
selection_import_t10
 0.893 1.000 0.695 native_similarity final_rank_score -19.6643 -0.662534 15 7 Pose
OSA_Lib_225 T01
native IFP available
 T01
selection_import_t01
 0.877 1.000 0.649 native_similarity final_rank_score -24.6173 -0.680064 21 2 Pose
OSA_Lib_225 T03
native IFP available
 T03
selection_import_t03
 0.859 1.000 0.598 native_similarity final_rank_score -26.8488 -0.710112 21 2 Pose
OSA_Lib_224 T22
native IFP available
 T22
selection_import_t22
 0.855 1.000 0.586 native_similarity final_rank_score -28.5768 -0.806554 22 5 Pose
OSA_Lib_222 T03
native IFP available
 T03
selection_import_t03
 0.850 1.000 0.570 native_similarity final_rank_score -24.4334 -0.827578 22 0 Pose
OSA_Lib_226 T03
native IFP available
 T03
selection_import_t03
 0.845 1.000 0.558 native_similarity final_rank_score -20.9738 -0.727994 17 2 Pose
OSA_Lib_226 T01
native IFP available
 T01
selection_import_t01
 0.845 1.000 0.557 native_similarity final_rank_score -21.6309 -0.739617 21 1 Pose
OSA_Lib_220 T01
native IFP available
 T01
selection_import_t01
 0.845 1.000 0.557 native_similarity final_rank_score -21.9656 -0.671415 21 0 Pose
OSA_Lib_221 T20
native IFP available
 T20
selection_import_t20
 0.841 1.000 0.546 native_similarity final_rank_score -19.2125 -0.511812 13 2 Pose
OSA_Lib_223 T03
native IFP available
 T03
selection_import_t03
 0.838 1.000 0.538 native_similarity final_rank_score -22.4107 -0.699568 21 2 Pose
OSA_Lib_228 T03
native IFP available
 T03
selection_import_t03
 0.837 1.000 0.535 native_similarity final_rank_score -22.9737 -0.812916 19 1 Pose
OSA_Lib_220 T15
native IFP available
 T15
selection_import_t15
 0.835 1.000 0.530 native_similarity final_rank_score -21.3838 -0.614947 18 1 Pose
OSA_Lib_223 T22
native IFP available
 T22
selection_import_t22
 0.835 1.000 0.529 native_similarity final_rank_score -28.727 -0.824362 22 4 Pose
OSA_Lib_224 T20
native IFP available
 T20
selection_import_t20
 0.835 1.000 0.529 native_similarity final_rank_score -13.427 -0.576318 14 2 Pose
OSA_Lib_222 T17
native IFP available
 T17
selection_import_t17
 0.835 1.000 0.529 native_similarity final_rank_score -17.8542 -0.635379 21 3 Pose
OSA_Lib_226 T17
native IFP available
 T17
selection_import_t17
 0.835 1.000 0.529 native_similarity final_rank_score -19.5311 -0.606439 21 2 Pose
OSA_Lib_226 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.526 native_similarity final_rank_score -25.5294 -0.760049 20 1 Pose
OSA_Lib_228 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.526 native_similarity final_rank_score -25.5571 -0.790681 20 1 Pose
OSA_Lib_227 T03
native IFP available
 T03
selection_import_t03
 0.834 1.000 0.525 native_similarity final_rank_score -21.36 -0.750792 16 2 Pose
OSA_Lib_225 T02
native IFP available
 T02
selection_import_t02
 0.834 1.000 0.524 native_similarity final_rank_score -25.4428 -0.705863 18 2 Pose
OSA_Lib_225 T17
native IFP available
 T17
selection_import_t17
 0.831 1.000 0.518 native_similarity final_rank_score -17.8882 -0.624816 22 2 Pose
OSA_Lib_221 T02
native IFP available
 T02
selection_import_t02
 0.830 1.000 0.515 native_similarity final_rank_score -17.5696 -0.724157 21 2 Pose
OSA_Lib_224 T03
native IFP available
 T03
selection_import_t03
 0.827 1.000 0.507 native_similarity final_rank_score -22.4918 -0.707408 20 0 Pose
OSA_Lib_229 T17
native IFP available
 T17
selection_import_t17
 0.827 1.000 0.507 native_similarity final_rank_score -22.5133 -0.669043 18 3 Pose
OSA_Lib_221 T17
native IFP available
 T17
selection_import_t17
 0.827 1.000 0.507 native_similarity final_rank_score -16.7535 -0.63384 18 4 Pose
OSA_Lib_228 T20
native IFP available
 T20
selection_import_t20
 0.824 1.000 0.496 native_similarity final_rank_score -17.5529 -0.555828 11 3 Pose
OSA_Lib_227 T01
native IFP available
 T01
selection_import_t01
 0.823 1.000 0.495 native_similarity final_rank_score -24.5943 -0.769084 19 1 Pose
OSA_Lib_229 T02
native IFP available
 T02
selection_import_t02
 0.823 1.000 0.495 native_similarity final_rank_score -26.413 -0.713006 19 0 Pose
OSA_Lib_225 T11
native IFP available
 T11
selection_import_t11
 0.821 1.000 0.488 native_similarity final_rank_score -21.6491 -0.637762 18 2 Pose
OSA_Lib_226 T11
native IFP available
 T11
selection_import_t11
 0.821 1.000 0.488 native_similarity final_rank_score -23.1821 -0.68048 18 2 Pose
OSA_Lib_227 T16
native IFP available
 T16
selection_import_t16
 0.820 1.000 0.485 native_similarity final_rank_score -22.4643 -0.662206 15 2 Pose
OSA_Lib_220 T02
native IFP available
 T02
selection_import_t02
 0.820 1.000 0.485 native_similarity final_rank_score -21.5089 -0.693149 20 1 Pose
OSA_Lib_227 T02
native IFP available
 T02
selection_import_t02
 0.820 1.000 0.485 native_similarity final_rank_score -19.0049 -0.772931 20 1 Pose
OSA_Lib_22 T08
native IFP available
 T08
selection_import_t08
 0.816 1.000 0.476 native_similarity final_rank_score -32.2834 -1.20252 17 1 Pose
OSA_Lib_223 T17
native IFP available
 T17
selection_import_t17
 0.816 1.000 0.475 native_similarity final_rank_score -23.7216 -0.574683 21 2 Pose
OSA_Lib_221 T01
native IFP available
 T01
selection_import_t01
 0.809 1.000 0.454 native_similarity final_rank_score -19.8398 -0.729625 19 1 Pose
OSA_Lib_227 T11
native IFP available
 T11
selection_import_t11
 0.809 1.000 0.453 native_similarity final_rank_score -22.4603 -0.667348 17 2 Pose
OSA_Lib_226 T15
native IFP available
 T15
selection_import_t15
 0.809 1.000 0.453 native_similarity final_rank_score -24.5686 -0.784897 15 3 Pose
OSA_Lib_229 T15
native IFP available
 T15
selection_import_t15
 0.809 1.000 0.453 native_similarity final_rank_score -29.0722 -0.817267 15 3 Pose
OSA_Lib_225 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.1929 -0.681408 18 2 Pose
OSA_Lib_224 T17
native IFP available
 T17
selection_import_t17
 0.807 1.000 0.450 native_similarity final_rank_score -21.8331 -0.597903 18 5 Pose
OSA_Lib_229 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.5531 -0.676627 13 3 Pose
OSA_Lib_228 T01
native IFP available
 T01
selection_import_t01
 0.802 1.000 0.433 native_similarity final_rank_score -24.352 -0.791555 17 1 Pose
OSA_Lib_227 T22
native IFP available
 T22
selection_import_t22
 0.802 1.000 0.433 native_similarity final_rank_score -26.5506 -0.856316 18 3 Pose
OSA_Lib_227 T15
native IFP available
 T15
selection_import_t15
 0.801 1.000 0.431 native_similarity final_rank_score -22.423 -0.700134 17 2 Pose
OSA_Lib_226 T16
native IFP available
 T16
selection_import_t16
 0.799 1.000 0.425 native_similarity final_rank_score -17.0274 -0.713993 15 3 Pose
OSA_Lib_228 T16
native IFP available
 T16
selection_import_t16
 0.799 1.000 0.425 native_similarity final_rank_score -21.7794 -0.700144 15 2 Pose
OSA_Lib_222 T01
native IFP available
 T01
selection_import_t01
 0.798 1.000 0.424 native_similarity final_rank_score -22.4674 -0.849326 18 2 Pose
OSA_Lib_222 T02
native IFP available
 T02
selection_import_t02
 0.798 1.000 0.424 native_similarity final_rank_score -16.0094 -0.766017 18 2 Pose
OSA_Lib_228 T15
native IFP available
 T15
selection_import_t15
 0.797 1.000 0.421 native_similarity final_rank_score -21.53 -0.72627 18 2 Pose
OSA_Lib_225 T15
native IFP available
 T15
selection_import_t15
 0.793 1.000 0.408 native_similarity final_rank_score -24.2858 -0.667904 14 2 Pose
OSA_Lib_223 T16
native IFP available
 T16
selection_import_t16
 0.789 1.000 0.396 native_similarity final_rank_score -24.88 -0.688618 18 3 Pose
OSA_Lib_224 T15
native IFP available
 T15
selection_import_t15
 0.780 1.000 0.371 native_similarity final_rank_score -25.51 -0.748015 18 5 Pose
OSA_Lib_223 T15
native IFP available
 T15
selection_import_t15
 0.780 1.000 0.371 native_similarity final_rank_score -23.2661 -0.764584 18 5 Pose
OSA_Lib_224 T16
native IFP available
 T16
selection_import_t16
 0.779 1.000 0.368 native_similarity final_rank_score -22.2369 -0.653388 15 4 Pose
OSA_Lib_22 T16
native IFP available
 T16
selection_import_t16
 0.779 1.000 0.368 native_similarity final_rank_score -24.8828 -0.910171 15 2 Pose
OSA_Lib_223 T18
native IFP available
 T18
selection_import_t18
 0.777 1.000 0.362 native_similarity final_rank_score -18.0771 -0.543724 13 3 Pose
OSA_Lib_224 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -21.8986 -0.638682 14 4 Pose
OSA_Lib_220 T16
native IFP available
 T16
selection_import_t16
 0.773 1.000 0.352 native_similarity final_rank_score -22.6201 -0.608658 17 2 Pose
OSA_Lib_22 T17
native IFP available
 T17
selection_import_t17
 0.773 1.000 0.352 native_similarity final_rank_score -22.8169 -0.797313 17 2 Pose
OSA_Lib_22 T15
native IFP available
 T15
selection_import_t15
 0.771 1.000 0.345 native_similarity final_rank_score -24.3276 -0.877015 15 2 Pose
OSA_Lib_225 T18
native IFP available
 T18
selection_import_t18
 0.758 1.000 0.309 native_similarity final_rank_score -21.7264 -0.573421 13 3 Pose
OSA_Lib_222 T16
native IFP available
 T16
selection_import_t16
 0.758 1.000 0.308 native_similarity final_rank_score -23.5602 -0.676025 16 2 Pose