{"id":"W4396706144","doi":"10.1021/acschembio.4c00076","title":"Computational Design of Cyclic Peptide Inhibitors of a Bacterial Membrane Lipoprotein Peptidase","year":2024,"lang":"en","type":"article","venue":"ACS Chemical Biology","topic":"Biochemical and Structural Characterization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Engineering and Physical Sciences Research Council; Trinity College Dublin; Science Foundation Ireland; Washington Research Foundation; Francis Crick Institute; Queen's University Belfast; Irish Research Council for Science, Engineering and Technology; University of Washington; Queen's University; Irish Research Council; Bill and Melinda Gates Foundation","keywords":"Peptide; Biochemistry; Lipoprotein; Chemistry; Membrane; Biology; Cholesterol","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":[0.0004644855,0.0006142854,0.0008910053,0.0005102569,0.0003300917,0.000698698,0.000860089,0.0009078667,0.002671242],"category_scores_gemma":[0.001047462,0.0003831511,0.0005236489,0.0002878529,0.0005176523,0.0003160579,0.0005328518,0.0005480533,0.0002572212],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006932694,"about_ca_system_score_gemma":0.001632332,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003551184,"about_ca_topic_score_gemma":0.004219467,"domain_scores_codex":[0.999902,0.00003082693,0.000003612338,0.00001391349,0.00002318999,0.00002646663],"domain_scores_gemma":[0.9995901,0.0002661814,0.0000297057,0.00001821649,0.00005554903,0.00004028599],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000131538,0.00006366506,0.0005435193,0.00008152901,0.00003578821,0.0000878659,0.00001124319,0.991503,0.001350644,0.002097527,0.0004703783,0.003623353],"study_design_scores_gemma":[0.00004676104,0.00006661897,0.00008110463,0.000003936407,0.00001324523,0.000006655289,0.00001316597,0.9983779,0.0003468331,0.0006371973,0.0004036293,0.000002874915],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8392847,0.001610655,0.1168959,0.001449807,0.0002078359,0.0002777308,0.0008953504,0.0009561102,0.03842188],"genre_scores_gemma":[0.9477716,0.0003797614,0.04730934,0.0003925392,0.00002201831,0.0004211227,0.0006309559,0.000111643,0.002960938],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003551184,"threshold_uncertainty_score":0.008936167,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00941483783085155,"score_gpt":0.2375683118481132,"score_spread":0.2281534740172617,"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."}}