{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007602348,0.0001582931,0.0001341516,0.0001147859,0.0001666073,0.0001337951,0.0002462131,0.0002694404,0.001851083],"category_scores_gemma":[0.0001192289,0.0001256141,0.000128884,0.00008425138,0.0001937664,0.0002304817,0.0001441063,0.0003027932,0.0001084091],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002243922,"about_ca_system_score_gemma":0.00008849216,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007639054,"about_ca_topic_score_gemma":0.0008884392,"domain_scores_codex":[0.9999633,0.000003066916,0.000001783363,0.000008674926,0.00001266018,0.00001054402],"domain_scores_gemma":[0.9999552,0.0000173414,0.000009791745,0.000005055282,0.000006010949,0.000006687925],"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":[0.0000799507,0.00003839,0.0009132939,0.00008650454,0.00001269701,0.0001054064,0.00004594266,0.002383997,0.9921108,0.0003135269,0.0002345677,0.003674933],"study_design_scores_gemma":[0.00004592702,0.0004110687,0.02664923,0.00001732989,0.00003894929,0.0003283748,0.0001675103,0.1340065,0.8354435,0.0005298556,0.002326743,0.00003509739],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9949362,0.0005513381,0.00280882,0.0001876933,0.00003248338,0.000008489075,0.0001403446,0.0000877745,0.001246778],"genre_scores_gemma":[0.997684,0.0003013339,0.001528076,0.00004649405,0.000007374733,0.00001058691,0.00006455059,0.00001067638,0.0003468881],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001851083,"threshold_uncertainty_score":0.006192505,"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."}}