{"id":"W3105299212","doi":"10.1039/d0md00320d","title":"Identification of 3-hydroxy-1,2-dimethylpyridine-4(1<i>H</i>)-thione as a metal-binding motif for the inhibition of botulinum neurotoxin A","year":2020,"lang":"en","type":"article","venue":"RSC Medicinal Chemistry","topic":"Botulinum Toxin and Related Neurological Disorders","field":"Medicine","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute of Allergy and Infectious Diseases; Natural Sciences and Engineering Research Council of Canada; Skaggs Institute for Chemical Biology, Scripps Research Institute","keywords":"Botulinum neurotoxin; Chemistry; Neurotoxin; Stereochemistry; Biochemistry; Toxin","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004062008,0.0001987631,0.000477338,0.00003338539,0.00007425741,0.000005804754,0.000163071,0.0002302729,0.0002080569],"category_scores_gemma":[0.001617121,0.0001341979,0.0002736823,0.0004180854,0.0002873006,0.00004579227,0.00005122028,0.0004753368,0.00001261807],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001709756,"about_ca_system_score_gemma":0.00009752795,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006786343,"about_ca_topic_score_gemma":1.272937e-7,"domain_scores_codex":[0.9981213,0.00003914755,0.0007538994,0.0003683926,0.0004890055,0.0002282169],"domain_scores_gemma":[0.9985429,0.0003704558,0.000436928,0.0002948578,0.0001634758,0.0001913862],"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":[0.0006558266,0.0001595007,0.00009858279,0.0008953295,0.0001224372,0.00001754769,0.000232858,0.00006545718,0.9964991,0.00005481183,0.0006704376,0.0005281648],"study_design_scores_gemma":[0.002324111,0.0005214481,0.0002902544,0.0001494606,0.0005459339,0.00006525793,0.0003887512,0.005018093,0.9895779,0.0002859298,0.0007190477,0.0001138377],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9772218,0.0009801056,0.002237764,0.01755724,0.000114476,0.0008887064,0.00003094099,0.00006105012,0.0009078622],"genre_scores_gemma":[0.9976369,0.0003151016,0.00008379998,0.001364878,0.0001553453,0.00005748955,0.00005159948,0.00002730795,0.0003075541],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02041507,"threshold_uncertainty_score":0.5472433,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02418129615283171,"score_gpt":0.2735251701887677,"score_spread":0.249343874035936,"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."}}