{"id":"W3138308373","doi":"10.1073/pnas.2012800118","title":"Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1","year":2021,"lang":"en","type":"article","venue":"Proceedings of the National Academy of Sciences","topic":"Antibiotic Resistance in Bacteria","field":"Biochemistry, Genetics and Molecular Biology","cited_by":78,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"National Institute of General Medical Sciences; National Cancer Institute; National Research Council Canada; Western Economic Diversification Canada; Michael Smith Health Research BC; Canada Research Chairs; National Institutes of Health; Government of Canada; Washington Research Foundation; Natural Sciences and Engineering Research Council of Canada; Canadian Light Source; Canadian Institutes of Health Research; University of Washington; Simons Foundation; Argonne National Laboratory; U.S. Department of Energy; Office of Science; Howard Hughes Medical Institute","keywords":"Peptide; Flexibility (engineering); Combinatorial chemistry; Chemistry; Cyclic peptide; Stereochemistry; Biochemistry; Mathematics","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":[0.0002111579,0.0005069064,0.0007858239,0.0002330245,0.0002899833,0.0006807321,0.000382764,0.0002975239,0.001769795],"category_scores_gemma":[0.0005020514,0.0002310416,0.0003125476,0.0002235553,0.000210951,0.0002357199,0.0002016201,0.000474429,0.0002542434],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008268507,"about_ca_system_score_gemma":0.0005070986,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001437937,"about_ca_topic_score_gemma":0.004429175,"domain_scores_codex":[0.9998602,0.00001941621,0.000008364917,0.00003546845,0.0000483307,0.00002831278],"domain_scores_gemma":[0.9998796,0.00005417375,0.00002072315,0.000006194397,0.00002113919,0.00001821388],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001092668,0.0004847404,0.007319117,0.0006513937,0.0002081626,0.0009015745,0.00008105299,0.6526247,0.2826387,0.004312437,0.001634331,0.04805112],"study_design_scores_gemma":[0.0005003433,0.003379412,0.003232532,0.00005470331,0.0002790019,0.0004633506,0.0001929788,0.7666556,0.2152638,0.001359052,0.008554895,0.00006424612],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.982039,0.001121995,0.009347537,0.000114338,0.00003932272,0.0001004427,0.0003461334,0.000319499,0.006571663],"genre_scores_gemma":[0.9846457,0.0003762959,0.01306754,0.00007375723,0.00000617186,0.00009176627,0.0007477538,0.00004586964,0.0009451623],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001769795,"threshold_uncertainty_score":0.005999267,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02710880076975969,"score_gpt":0.2952037229741571,"score_spread":0.2680949222043974,"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."}}