{"id":"W4313288547","doi":"10.1021/acs.jmedchem.2c01789","title":"Systematic Design of Adenosine Analogs as Inhibitors of a <i>Clostridioides difficile-</i>Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence","year":2022,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Clostridium difficile and Clostridium perfringens research","field":"Medicine","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; University of Toronto","funders":"H2020 Health; Janssen Biotech; National Institute of General Medical Sciences; Genentech; National Institutes of Health; Merck KGaA; Regione Lazio; Takeda Pharmaceutical Company; Ministero dell’Istruzione, dell’Università e della Ricerca; Cancer Prevention and Research Institute of Texas; Bayer; Sapienza Università di Roma; National Center for Research Resources; Ontario Genomics Institute; Pfizer; Bristol-Myers Squibb; Boehringer Ingelheim","keywords":"Methyltransferase; Adenosine; Chemistry; DNA; Biochemistry; Methylation; Transferase; Stereochemistry; Enzyme","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":[0.0002333158,0.0004376326,0.0003580857,0.0002214459,0.0001735417,0.0003066267,0.0004985525,0.0002832969,0.00166104],"category_scores_gemma":[0.000191478,0.000210114,0.0002112695,0.0002312772,0.0001501141,0.0001631713,0.0001747038,0.0005227225,0.0004394666],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003736262,"about_ca_system_score_gemma":0.0004866781,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008436748,"about_ca_topic_score_gemma":0.003140778,"domain_scores_codex":[0.9998691,0.00002492162,0.00001449326,0.00002658982,0.00002835778,0.00003651066],"domain_scores_gemma":[0.9999089,0.00001249088,0.00003084381,0.000008614734,0.00001962481,0.00001943494],"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":[0.0007071003,0.0002005393,0.0001444638,0.0001773445,0.00002619748,0.0001219438,0.0000259543,0.0008234179,0.9814857,0.0005213458,0.0003312174,0.01543493],"study_design_scores_gemma":[0.0004112802,0.003413952,0.0007969872,0.00002627656,0.0000676342,0.0003382078,0.00002848219,0.001342195,0.980832,0.00009958883,0.01262366,0.0000198126],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9599172,0.009231419,0.01625706,0.0003660278,0.000220391,0.001256686,0.001495178,0.0003408983,0.01091506],"genre_scores_gemma":[0.974853,0.004725116,0.01523157,0.0001805424,0.000028425,0.0002569664,0.001170616,0.00004330614,0.003510394],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00166104,"threshold_uncertainty_score":0.005556703,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03369711595817682,"score_gpt":0.2768773820139281,"score_spread":0.2431802660557513,"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."}}