{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004429086,0.0001643664,0.0002392326,0.0001266984,0.00008891008,0.00001820834,0.0001983936,0.0002722968,0.00000519476],"category_scores_gemma":[0.000265583,0.0001087518,0.0001766078,0.000121155,0.0003201514,0.000008989992,0.00006708995,0.0004280937,3.879759e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000006369792,"about_ca_system_score_gemma":0.00009765944,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005708866,"about_ca_topic_score_gemma":0.000009977477,"domain_scores_codex":[0.9990054,0.0001935475,0.0003257442,0.0001864425,0.00009793456,0.0001909554],"domain_scores_gemma":[0.9990801,0.00005083987,0.0004375537,0.0002192645,0.0001375702,0.000074662],"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":[0.00006463286,0.00004509914,0.0003143725,0.00001136093,0.0002348989,0.00002911666,0.000062301,0.0001005256,0.9963244,0.0006830955,0.00005305241,0.002077118],"study_design_scores_gemma":[0.0006142094,0.0004885492,0.0005073196,0.00002474083,0.0001205309,0.0006585158,0.0002383371,0.0001473522,0.9956676,0.001158841,0.0002363852,0.0001375659],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9952028,0.003000151,0.0005686693,0.0008092539,0.0001796119,0.0001304395,0.00001749623,0.000003834981,0.00008767546],"genre_scores_gemma":[0.998648,0.0002039699,0.000889794,0.0000449439,0.0001302596,0.000002860405,0.00003834843,0.00002157501,0.00002028473],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003445096,"threshold_uncertainty_score":0.4434768,"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."}}