{"id":"W4417186227","doi":"10.1016/j.toxicon.2025.108946","title":"Beyond structural divergence: Multiscale computational immunogenicity modelling of botulinum neurotoxin E and cross-reactivity in botulinum neurotoxin A primed hosts","year":2025,"lang":"en","type":"article","venue":"Toxicon","topic":"Botulinum Toxin and Related Neurological Disorders","field":"Medicine","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"SKiN Health","funders":"","keywords":"Immunogenicity; Epitope; Botulinum neurotoxin; In silico; Population; Homology modeling; Molecular dynamics; Antibody","routes":{"ca_aff":true,"ca_fund":false,"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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002431811,0.0003233537,0.0006173559,0.00022767,0.0001359211,0.00003165421,0.0001809721,0.0003568543,0.00006246153],"category_scores_gemma":[0.000172131,0.0002844284,0.0001724542,0.0005058725,0.0004257591,0.0001664798,0.000201663,0.0008443559,0.000005922207],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004827086,"about_ca_system_score_gemma":0.0001188503,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001615791,"about_ca_topic_score_gemma":0.00001790558,"domain_scores_codex":[0.9977084,0.0001720921,0.0007010339,0.0006474231,0.0003361308,0.0004348878],"domain_scores_gemma":[0.998938,0.0003059852,0.000190149,0.0003134671,0.0001026169,0.0001498357],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"observational","study_design_scores_codex":[0.004409133,0.001175212,0.6412264,0.0004783737,0.0002037387,0.000210688,0.0006790667,0.138021,0.2033139,0.0008237886,0.00006835753,0.009390349],"study_design_scores_gemma":[0.005511895,0.0003491641,0.6210611,0.0001190519,0.00007103115,0.00004343803,0.00002709648,0.3404222,0.0252523,0.006829306,0.00002985431,0.0002836076],"study_design_candidate":"observational","study_design_consensus":"observational","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.994723,0.0006294482,0.001745939,0.0007283178,0.0002772717,0.00120763,0.00003739077,0.00008109253,0.0005699185],"genre_scores_gemma":[0.9978868,0.0001714785,0.0009354436,0.0007030295,0.0000245214,0.00003124621,0.00002702303,0.00002355868,0.0001968394],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2024011,"threshold_uncertainty_score":0.9999608,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01742488115397644,"score_gpt":0.2956585460704184,"score_spread":0.2782336649164419,"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."}}