{"id":"W4210548871","doi":"10.1021/acsomega.1c05757","title":"Three-Dimensional Structure and Optimization of the Metallo-β-Lactamase Inhibitor Aspergillomarasmine A","year":2022,"lang":"en","type":"article","venue":"ACS Omega","topic":"Antibiotic Resistance in Bacteria","field":"Biochemistry, Genetics and Molecular Biology","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Willow Biosciences (Canada); McMaster University","funders":"Canada Research Chairs; Ministry of Training, Colleges and Universities; Canadian Institutes of Health Research; Government of Ontario","keywords":"Escherichia coli; Chemistry; In vitro; Protein subunit; Ligand (biochemistry); Recombinant DNA; Enzyme; Active site; Binding site; Stereochemistry; Biochemistry; 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":[0.00007320483,0.00008770885,0.0000953119,0.00001845722,0.0001192328,0.000008296473,0.0001421442,0.00004843137,0.00004356121],"category_scores_gemma":[0.00004821908,0.00006579357,0.00003914343,0.00009406709,0.00009215856,0.000003335113,0.0003154208,0.00007230846,1.592797e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001020222,"about_ca_system_score_gemma":0.00004433776,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001005392,"about_ca_topic_score_gemma":0.00001894712,"domain_scores_codex":[0.9993876,0.00003861901,0.0001351666,0.0001877579,0.0001536862,0.00009723261],"domain_scores_gemma":[0.9995733,0.000008794082,0.00009617343,0.0002580054,0.00003936764,0.00002437991],"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":[0.0001283098,0.00003760635,0.01298757,0.00001409199,0.00005762334,0.000001853454,0.00001578774,0.008792506,0.9760453,0.0001516294,0.00158194,0.0001858198],"study_design_scores_gemma":[0.002421931,0.0006891316,0.1062861,0.00003136396,0.0001505906,0.0001719913,0.0001305282,0.003863896,0.8629461,0.0005954302,0.02207712,0.0006358116],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9987822,0.000397752,0.0002103545,0.0001652173,0.0001816622,0.0001273001,0.00008000748,0.000003672267,0.00005184336],"genre_scores_gemma":[0.9974902,0.000009743799,0.001968417,0.0001551202,0.00006054814,0.000003448801,0.00007896755,0.00001331925,0.000220247],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1130992,"threshold_uncertainty_score":0.2682984,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005399745241706166,"score_gpt":0.2090467277332668,"score_spread":0.2036469824915606,"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."}}