{"id":"W3193468819","doi":"10.1101/2021.08.20.457065","title":"Nanomechanics combined with HDX reveal allosteric drug binding sites of CFTR NBD1","year":2021,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"Cystic Fibrosis Research Advances","field":"Medicine","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"University of British Columbia","keywords":"Chemistry; Allosteric regulation; Folding (DSP implementation); Molecular dynamics; Protein folding; Biophysics; Biochemistry; Biology; Computational chemistry","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":[0.0001218733,0.0001836549,0.0001413288,0.000134564,0.0001982944,0.000155401,0.0002511367,0.0002432055,0.002001474],"category_scores_gemma":[0.0001273159,0.0001444848,0.0001316225,0.000102156,0.0002397954,0.0002403666,0.0002063133,0.0003081864,0.0001030511],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002317045,"about_ca_system_score_gemma":0.0001023678,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008130001,"about_ca_topic_score_gemma":0.0007307478,"domain_scores_codex":[0.9999586,0.000004619586,0.000002411066,0.000008961822,0.00001464826,0.00001070553],"domain_scores_gemma":[0.9999363,0.00002659257,0.00001190291,0.000009762003,0.00000834963,0.000007013226],"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":[0.00008579245,0.00004110678,0.001144896,0.0001062361,0.00001464795,0.00009414562,0.00006210717,0.008176979,0.9858214,0.0006067479,0.000213927,0.003631947],"study_design_scores_gemma":[0.00002852645,0.0002262927,0.01177187,0.00001364013,0.00002510565,0.0001215904,0.0001375708,0.2511893,0.7341745,0.0006804206,0.001603389,0.00002771679],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9892196,0.0004164624,0.008967815,0.0001730971,0.0000297931,0.000009897379,0.0001339836,0.0001233609,0.0009259731],"genre_scores_gemma":[0.9968382,0.0001964279,0.002624526,0.00002076344,0.000005021293,0.000009492823,0.00005444601,0.0000116784,0.0002394526],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002001474,"threshold_uncertainty_score":0.006695569,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01505536287447021,"score_gpt":0.2450849060536787,"score_spread":0.2300295431792085,"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."}}