{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001499675,0.00005197947,0.00009676406,0.00006850016,0.00001808465,0.00001911846,0.00002685755,0.00006766341,0.000002965123],"category_scores_gemma":[0.00003617703,0.00004667318,0.00002941915,0.00004566513,0.00001569513,0.00004555979,0.00002027823,0.00007290624,2.158032e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000005199897,"about_ca_system_score_gemma":0.00001395966,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001106587,"about_ca_topic_score_gemma":1.567736e-7,"domain_scores_codex":[0.9994072,0.000007297741,0.0004084495,0.00004263772,0.00007736671,0.00005708748],"domain_scores_gemma":[0.9996409,0.000003222784,0.0001887248,0.00002367143,0.00008832834,0.00005514307],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00005866013,0.000005360097,0.000796889,0.00004449409,0.000007726816,1.950017e-7,0.0005722737,0.002180118,0.99568,0.00003162973,0.00005093662,0.0005716946],"study_design_scores_gemma":[0.001360154,0.0001186483,0.0001895892,0.00008064551,0.000008922036,0.00003433816,0.001201314,0.3201734,0.6759306,0.00009738393,0.0006765646,0.0001284328],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9910759,0.00006550636,0.008406335,0.0002762424,0.00003487149,0.00003101974,0.000001119976,0.000001780596,0.0001072311],"genre_scores_gemma":[0.9993036,0.00008067324,0.0002705573,0.0001948551,0.0001185691,3.696125e-7,0.00002671562,0.00000235095,0.000002334847],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3197494,"threshold_uncertainty_score":0.1903277,"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."}}