{"id":"W4399887934","doi":"10.26434/chemrxiv-2024-2cf6g","title":"Structure-activity relationship of inositol thiophosphate analogs as allosteric activators of Clostridioides difficile toxin B","year":2024,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Clostridium difficile and Clostridium perfringens research","field":"Medicine","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Allosteric regulation; Thiophosphate; Inositol; Chemistry; Toxin; Stereochemistry; Pharmacology; Biochemistry; Biology; Receptor","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001245159,0.0002754666,0.0001699575,0.0001264897,0.00008271133,0.0001350873,0.0001717225,0.0001828273,0.001416043],"category_scores_gemma":[0.0001232079,0.00008092666,0.0001369943,0.0001521324,0.00007131407,0.00008424479,0.00009567932,0.000265252,0.0002394731],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002021412,"about_ca_system_score_gemma":0.000140564,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007261881,"about_ca_topic_score_gemma":0.0009913717,"domain_scores_codex":[0.9999332,0.00001565231,0.000005513664,0.00001116732,0.00001694043,0.00001747141],"domain_scores_gemma":[0.9999437,0.00001386939,0.00001212711,0.000003461212,0.000008797191,0.00001790153],"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":[0.0006446331,0.0001311936,0.0001738639,0.00008064683,0.00001028192,0.0000545561,0.00001491422,0.0006699945,0.9950478,0.00009102197,0.00009272644,0.002988414],"study_design_scores_gemma":[0.00007893043,0.001748655,0.001386956,0.000006009891,0.00001647723,0.0001008787,0.0000144952,0.001492005,0.9927779,0.00002306212,0.0023452,0.000009377694],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9953575,0.001920049,0.001054311,0.00005459864,0.00001900633,0.00003042499,0.0002576796,0.00002981476,0.001276765],"genre_scores_gemma":[0.9946029,0.001068766,0.002226477,0.00005382622,0.000007929275,0.00002432757,0.0004569809,0.00001093996,0.001547782],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001416043,"threshold_uncertainty_score":0.004737198,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03408938484503609,"score_gpt":0.3183592738079808,"score_spread":0.2842698889629447,"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."}}