{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002092671,0.0001936932,0.0003099618,0.00007383495,0.00008743118,0.00005555548,0.00004280807,0.0001305366,0.00001364383],"category_scores_gemma":[0.0005180393,0.0001624118,0.00005279169,0.0002717497,0.00007526132,0.0001250495,0.00002774205,0.0001869432,0.000003288475],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006666437,"about_ca_system_score_gemma":0.0001769137,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000895539,"about_ca_topic_score_gemma":0.00000206652,"domain_scores_codex":[0.9987662,0.00002051119,0.0002719892,0.0004803519,0.0002073225,0.0002535538],"domain_scores_gemma":[0.9993168,0.0001363198,0.00003601203,0.000153564,0.0001085054,0.0002487675],"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":[0.0001353654,0.00007272064,0.0001449174,0.0005715096,0.00002192176,0.00006598204,0.0003164665,0.000003344686,0.9948856,0.0001087939,0.0006512793,0.003022048],"study_design_scores_gemma":[0.001274953,0.000336813,0.001075695,0.0007311102,0.00007797294,0.0006396475,0.0005413776,0.03399646,0.9566864,0.0001735655,0.004203635,0.0002623326],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9929079,0.004221821,0.00003094859,0.00146337,0.00003232076,0.0003803005,0.000009507599,0.0001038547,0.0008499483],"genre_scores_gemma":[0.997121,0.00006061024,0.001553885,0.0004373097,0.0001672088,0.00004862316,0.0001238669,0.00004053086,0.0004469344],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03819922,"threshold_uncertainty_score":0.6622959,"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."}}