{"id":"W2079910356","doi":"10.1021/jm1003683","title":"Molecular Switch Controlling the Binding of Anionic Bile Acid Conjugates to Human Apical Sodium-Dependent Bile Acid Transporter","year":2010,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Drug Transport and Resistance Mechanisms","field":"Medicine","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institutes of Health; National Institute of Diabetes and Digestive and Kidney Diseases; U.S. Food and Drug Administration; University of Manitoba","keywords":"Chemistry; Pharmacophore; Carboxylate; Stereochemistry; Ligand (biochemistry); Molecular model; Bile acid; Conjugate; Substituent; Ring (chemistry); Hydrogen bond; Intramolecular force; Transporter; Quantitative structure–activity relationship; Combinatorial chemistry; Molecule; Biochemistry; Organic chemistry; Receptor","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002042456,0.0001591797,0.0003051327,0.00006916186,0.0001265088,0.0003439185,0.0002193105,0.0002113738,0.00102237],"category_scores_gemma":[0.0003640455,0.0001526724,0.0001890285,0.00007644323,0.0002570096,0.0002223536,0.0001526192,0.0003389319,0.0001938149],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004082867,"about_ca_system_score_gemma":0.0002502438,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005706034,"about_ca_topic_score_gemma":0.0008053574,"domain_scores_codex":[0.9999142,0.00002316723,0.000005548145,0.00001664516,0.00002318536,0.00001720875],"domain_scores_gemma":[0.9999204,0.00003550802,0.00001862205,0.000006362596,0.0000066256,0.00001251423],"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":[0.0005762256,0.00007564254,0.001021365,0.00005188167,0.00002242338,0.0001583003,0.00002606936,0.008917423,0.9849254,0.0008813431,0.00006674851,0.003277208],"study_design_scores_gemma":[0.00009379423,0.0005497838,0.001133194,0.000003771435,0.00003117645,0.0001457815,0.00002597255,0.06001066,0.9369877,0.0002396968,0.0007644753,0.0000139513],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9973266,0.0001382444,0.002006664,0.00005043741,0.000007805573,0.00001161599,0.00003370318,0.00003610038,0.0003887417],"genre_scores_gemma":[0.9986646,0.0001396019,0.0008960212,0.00002137682,0.000002278733,0.000006824684,0.00003437834,0.000004306676,0.0002305649],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00102237,"threshold_uncertainty_score":0.003420174,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008299534878395345,"score_gpt":0.2571913194332731,"score_spread":0.2488917845548777,"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."}}