{"id":"W4396233438","doi":"10.1002/slct.202304929","title":"Investigating Baxdrostat and Its Derivatives as Aldosterone Synthase Inhibitors for Resistant Hypertension: An <i>In Silico</i> Approach","year":2024,"lang":"en","type":"article","venue":"ChemistrySelect","topic":"Hormonal Regulation and Hypertension","field":"Medicine","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Alliance de recherche numérique du Canada","keywords":"In silico; Aldosterone synthase; Molecular dynamics; Aldosterone; Chemistry; In vivo; Docking (animal); Computational biology; Binding affinities; Ligand (biochemistry); Stereochemistry; Bioinformatics; Computational chemistry; Biochemistry; Blood pressure; Biology; Medicine; Genetics; Endocrinology; Gene; Receptor","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":[0.0003300851,0.0004747687,0.0007804764,0.0002337878,0.0002013637,0.0005337038,0.0005530616,0.0003389591,0.002100187],"category_scores_gemma":[0.0003307746,0.0002350305,0.0009697963,0.0002544774,0.0001557027,0.0003791049,0.0003374504,0.0006212252,0.0004133488],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002916738,"about_ca_system_score_gemma":0.0003976368,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001535215,"about_ca_topic_score_gemma":0.0021347,"domain_scores_codex":[0.9998914,0.00004193397,0.000005271436,0.00001375509,0.00003123849,0.00001640378],"domain_scores_gemma":[0.9998415,0.00006983772,0.00003107989,0.00001202657,0.00003249872,0.00001303705],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0014786,0.001178887,0.008127697,0.001963946,0.0007440061,0.000757749,0.000116913,0.634034,0.306435,0.009567638,0.002600298,0.03299523],"study_design_scores_gemma":[0.0002225485,0.003243068,0.002584629,0.00009523943,0.000530181,0.000361199,0.0001448088,0.8457219,0.1337751,0.001622776,0.01162093,0.00007761533],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9290926,0.01067153,0.04321533,0.0008753435,0.000188181,0.0001530535,0.001818015,0.0003902768,0.01359564],"genre_scores_gemma":[0.9768656,0.004626466,0.01491898,0.0001879534,0.00002657421,0.00009510439,0.001000152,0.00004445002,0.002234664],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002100187,"threshold_uncertainty_score":0.007025838,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03881372761355232,"score_gpt":0.2900298783280724,"score_spread":0.2512161507145201,"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."}}