{"id":"W4213215459","doi":"10.1002/cmdc.202100641","title":"Expanding the Repertoire of Low‐Molecular‐Weight Pentafluorosulfanyl‐Substituted Scaffolds","year":2022,"lang":"en","type":"article","venue":"ChemMedChem","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Interreg; European Regional Development Fund; Biotechnology and Biological Sciences Research Council; Moonshot Research and Development Program; Engineering and Physical Sciences Research Council; Shenzhen Gas Corporation; Innovative Medicines Initiative; Fundação de Apoio à Pesquisa do Distrito Federal; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Novartis Pharma; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Cancer Research UK; Ontario Ministry of Economic Development and Innovation; Ministero dello Sviluppo Economico; International Seafood Sustainability Foundation; University of Sussex; Wellcome Trust; European Federation of Pharmaceutical Industries and Associations; Merck KGaA; Genome Canada; Fundação de Amparo à Pesquisa do Estado de São Paulo; Diamond Light Source; Pfizer","keywords":"Leflunomide; Bioisostere; Chemistry; Dihydroorotate dehydrogenase; Isoxazole; Combinatorial chemistry; Amide; Teriflunomide; Pharmacology; Oxindole; Stereochemistry; Medicine; Biochemistry; Chemical synthesis; Pyrimidine; Internal medicine; In vitro; Rheumatoid arthritis","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":[0.0001802869,0.0004084011,0.0001704144,0.0002118654,0.0000825369,0.0002398071,0.0002473776,0.0002344407,0.003899417],"category_scores_gemma":[0.0001417864,0.000102564,0.0002561751,0.0001829961,0.000149434,0.000367751,0.0002356073,0.0003517247,0.001104533],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001701316,"about_ca_system_score_gemma":0.000182794,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003841112,"about_ca_topic_score_gemma":0.0004965736,"domain_scores_codex":[0.9999293,0.00001133132,0.00000558415,0.0000140902,0.00001549148,0.00002418862],"domain_scores_gemma":[0.9999266,0.00001714335,0.00002117877,0.00001002557,0.00001146608,0.00001363031],"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":[0.0004280319,0.0001239613,0.0003617265,0.0001871101,0.00001457818,0.0002641052,0.00007051001,0.002293288,0.9564147,0.002793144,0.0006925995,0.03635629],"study_design_scores_gemma":[0.0001039775,0.004433783,0.002660824,0.00004297701,0.00005046814,0.0008143111,0.00006835473,0.004593895,0.9443739,0.0006885536,0.04213085,0.00003806115],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9433678,0.003459698,0.02990095,0.0003558467,0.0001366203,0.0001532468,0.0009017663,0.0004235758,0.02130033],"genre_scores_gemma":[0.976513,0.002516092,0.01358984,0.0001587642,0.00003130739,0.00007739305,0.0007723008,0.00004310461,0.006298251],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003899417,"threshold_uncertainty_score":0.01304489,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009642646129271583,"score_gpt":0.2560011458394674,"score_spread":0.2463584997101959,"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."}}