{"id":"W4281397355","doi":"10.1016/j.csbj.2022.05.036","title":"Nanomechanics combined with HDX reveals allosteric drug binding sites of CFTR NBD1","year":2022,"lang":"en","type":"article","venue":"Computational and Structural Biotechnology Journal","topic":"Advanced biosensing and bioanalysis techniques","field":"Biochemistry, Genetics and Molecular Biology","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Canadian Institutes of Health Research; Canada Foundation for Innovation; Nemzeti Kutatási Fejlesztési és Innovációs Hivatal; Cystic Fibrosis Canada; California Community Foundation; Nemzeti Kutatási és Technológiai Hivatal; Cystic Fibrosis Foundation","keywords":"Cystic fibrosis transmembrane conductance regulator; Chemistry; Protein folding; Folding (DSP implementation); ΔF508; Molecular dynamics; Cyclic nucleotide-binding domain; Biophysics; Allosteric regulation; Force spectroscopy; Potentiator; Molecule; Biochemistry; Nucleotide; Biology; Genetics; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001676545,0.0001403847,0.0002037674,0.0001662207,0.0003973394,0.00001750825,0.0001761088,0.00009754518,0.000007446679],"category_scores_gemma":[0.00002103608,0.0001073534,0.00006280165,0.0002162399,0.0001877066,0.000008059232,0.0002140029,0.0002872174,1.522774e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002148099,"about_ca_system_score_gemma":0.00004321812,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001153889,"about_ca_topic_score_gemma":0.000001614919,"domain_scores_codex":[0.9990978,0.00006504075,0.000258068,0.0002277075,0.0001875083,0.0001638281],"domain_scores_gemma":[0.9994363,0.00001725021,0.0002764337,0.0001095064,0.0001166642,0.00004386267],"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":[0.000295514,0.0000198203,0.001687933,0.00001121671,0.0001499815,0.00001828237,0.00002555335,0.0009002801,0.9895093,0.001377296,0.0003149164,0.005689942],"study_design_scores_gemma":[0.002448796,0.004661262,0.003001917,0.00005146895,0.0001485689,0.00767043,0.001115627,0.004788159,0.9346651,0.03759719,0.00302445,0.0008270362],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9964521,0.0003692706,0.00177133,0.001204538,0.00005328284,0.00007499707,0.00003939496,0.00002458048,0.00001054214],"genre_scores_gemma":[0.9786719,0.00007703506,0.02084398,0.000172034,0.00003428389,0.000002376637,0.0001120023,0.000008631431,0.0000777215],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05484417,"threshold_uncertainty_score":0.4377747,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006151723950815461,"score_gpt":0.2315025928717582,"score_spread":0.2253508689209427,"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."}}