{"id":"W2085039646","doi":"10.1016/j.jmb.2010.11.058","title":"Tracing the Detail: How Mutations Affect Binding Modes and Thermodynamic Signatures of Closely Related Aldose Reductase Inhibitors","year":2010,"lang":"en","type":"article","venue":"Journal of Molecular Biology","topic":"Aldose Reductase and Taurine","field":"Biochemistry, Genetics and Molecular Biology","cited_by":23,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Institute of Genetics; Deutsche Forschungsgemeinschaft","keywords":"Isothermal titration calorimetry; Chemistry; Alanine scanning; Alanine; Crystallography; Stereochemistry; Binding site; Mutant; Biochemistry; Amino acid; Mutagenesis; Gene","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":[0.0004408262,0.0004511001,0.0006275184,0.0002808025,0.0005148945,0.0007806032,0.0006339119,0.0006257741,0.002496628],"category_scores_gemma":[0.000882868,0.0004464107,0.0003280065,0.0002390214,0.0005313669,0.0007685533,0.0003466929,0.001226651,0.0005519476],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006004403,"about_ca_system_score_gemma":0.0004247781,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002169725,"about_ca_topic_score_gemma":0.00408249,"domain_scores_codex":[0.9996525,0.00007931571,0.00002913546,0.00006729608,0.0001130126,0.00005882563],"domain_scores_gemma":[0.9996232,0.0001535146,0.00006761053,0.00004336431,0.0000547284,0.00005767591],"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":[0.0005023741,0.0001157195,0.001797172,0.00005885668,0.00005573347,0.000204237,0.00007589356,0.005200575,0.9824807,0.002185445,0.000360541,0.006962775],"study_design_scores_gemma":[0.00004504321,0.0002178897,0.004787643,0.00001602626,0.0000842284,0.0004573127,0.0001213664,0.0309423,0.9584646,0.001823833,0.002968312,0.00007148705],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9888654,0.0005624927,0.008357786,0.0002558542,0.00005819257,0.00002173525,0.0001903061,0.0002357262,0.001452431],"genre_scores_gemma":[0.9965727,0.0002269258,0.002199182,0.000104792,0.000007036464,0.00001064893,0.00007264263,0.00009920796,0.0007068398],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002496628,"threshold_uncertainty_score":0.008352041,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004845476407094425,"score_gpt":0.2518537612205648,"score_spread":0.2470082848134704,"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."}}