{"id":"W3009902956","doi":"10.1021/acs.jcim.9b01114","title":"Mapping of Ion and Substrate Binding Sites in Human Sodium Iodide Symporter (hNIS)","year":2020,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Ion channel regulation and function","field":"Biochemistry, Genetics and Molecular Biology","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"National Institute of Allergy and Infectious Diseases; Natural Sciences and Engineering Research Council of Canada; National Institutes of Health; National Center for Advancing Translational Sciences; Alberta Innovates - Health Solutions; Alberta Innovates - Technology Futures","keywords":"Sodium-iodide symporter; Symporter; Chemistry; Homology modeling; Biophysics; Binding site; Mutant; Transporter; Biochemistry; Computational biology; Gene; Biology; Enzyme","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001417213,0.0002590179,0.0002900519,0.0001668108,0.0001750353,0.0002510233,0.0002671357,0.0003582817,0.0008799332],"category_scores_gemma":[0.0002848089,0.0001813489,0.0003778992,0.0001880935,0.0001476552,0.0001766324,0.0001769355,0.0002650321,0.0003545868],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000430796,"about_ca_system_score_gemma":0.0003795889,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002819949,"about_ca_topic_score_gemma":0.001876068,"domain_scores_codex":[0.9999326,0.00001365432,0.000003588892,0.00001910076,0.00002177713,0.000009201654],"domain_scores_gemma":[0.9999338,0.00001954416,0.00001628662,0.000007528122,0.000009936553,0.00001285046],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005680551,0.0000676265,0.005430515,0.0001217513,0.00002745585,0.0004438082,0.0001865295,0.03339515,0.9517569,0.001178632,0.0002001137,0.006623544],"study_design_scores_gemma":[0.00007530326,0.0006987551,0.01953668,0.00002128286,0.0000464505,0.00109442,0.0002589784,0.2397848,0.733041,0.0008699951,0.004531095,0.0000411232],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9892988,0.0002803148,0.009021732,0.00005508849,0.000002902122,0.0000210752,0.00042902,0.0001031407,0.00078789],"genre_scores_gemma":[0.9866832,0.0002998758,0.01121325,0.00001569191,0.000001285256,0.00001921622,0.001222557,0.00002695404,0.000518048],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002819949,"threshold_uncertainty_score":0.005607069,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03178131387592997,"score_gpt":0.2517927687035317,"score_spread":0.2200114548276018,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}