{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006681597,0.0002113253,0.000209193,0.00008237461,0.0001472879,0.0002794749,0.0002739245,0.0001760671,0.001215326],"category_scores_gemma":[0.0001144347,0.00009925177,0.0001679787,0.00009681656,0.0000824036,0.0001235552,0.000100597,0.0004359002,0.000324017],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002912073,"about_ca_system_score_gemma":0.0003988905,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001972527,"about_ca_topic_score_gemma":0.003086622,"domain_scores_codex":[0.9999599,0.000006413479,0.000002243206,0.000005138657,0.00001809867,0.000008153269],"domain_scores_gemma":[0.9999793,0.000003056086,0.00000412208,0.000002353047,0.00000535588,0.000005785666],"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":[0.000513344,0.0003011865,0.0008304499,0.0001344606,0.00002925541,0.0002815668,0.00005166993,0.02652039,0.9487945,0.002468095,0.0008984941,0.01917649],"study_design_scores_gemma":[0.0002805926,0.001408786,0.001992141,0.0000142483,0.00006099765,0.0002782482,0.00006662226,0.07981202,0.8913813,0.0005758393,0.02408634,0.00004294034],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9826506,0.001400658,0.01033581,0.0002433178,0.00005700589,0.00006043291,0.0005993194,0.0002116425,0.004441184],"genre_scores_gemma":[0.9821178,0.0008815841,0.01342428,0.0000447915,0.000006528362,0.00002894652,0.0008849859,0.00002644504,0.002584656],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001972527,"threshold_uncertainty_score":0.004065692,"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."}}