{"id":"W3109875140","doi":"10.1039/d0ob02175j","title":"Activation barriers in Class F G protein-coupled receptors revealed by umbrella sampling simulations","year":2020,"lang":"en","type":"article","venue":"Organic & Biomolecular Chemistry","topic":"Hedgehog Signaling Pathway Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Bentley (Canada)","funders":"Government of Western Australia; Curtin University of Technology; Raine Medical Research Foundation; Australian Government","keywords":"Smoothened; Frizzled; G protein-coupled receptor; Hedgehog signaling pathway; Chemistry; Cell biology; Receptor; Vismodegib; Wnt signaling pathway; Hedgehog; Signal transduction; Biology; Biochemistry","routes":{"ca_aff":true,"ca_fund":false,"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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001380977,0.0003116358,0.0002619613,0.00002602692,0.0001341179,0.00003827329,0.0002922119,0.0003316092,0.0002053218],"category_scores_gemma":[0.001025203,0.0003583308,0.0001053118,0.0004644484,0.00009395448,0.000007078717,0.0001617411,0.0002313764,0.00001661869],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008168244,"about_ca_system_score_gemma":0.0002048433,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001187624,"about_ca_topic_score_gemma":0.000003747935,"domain_scores_codex":[0.998199,0.00005911291,0.0003979968,0.0007188773,0.000231634,0.0003933662],"domain_scores_gemma":[0.9991056,0.00001694989,0.0001510732,0.0003731893,0.0001052823,0.0002479067],"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":[0.0000563221,0.0000328951,0.0004409451,0.00009973607,0.00006798622,0.000004986381,0.0001382066,0.00004038542,0.9983548,0.000001849226,0.0006812209,0.00008066254],"study_design_scores_gemma":[0.0007914709,0.00005943081,0.00002752803,0.00005355016,0.00001786241,0.000002625171,0.0001962269,0.0004193062,0.9860387,0.00001067493,0.01199892,0.0003836548],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9487672,0.0005220474,0.04857385,0.001266464,0.00004645185,0.0004145316,0.00004203456,0.00006575488,0.0003017076],"genre_scores_gemma":[0.9979255,0.00003071265,0.0004643086,0.0005988007,0.0001749191,0.00002980219,0.0004742875,0.00007629972,0.0002253253],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04915838,"threshold_uncertainty_score":0.9998869,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01484889862708753,"score_gpt":0.2470619984711768,"score_spread":0.2322130998440893,"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."}}