{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003784973,0.0002020915,0.0002003781,0.00004575354,0.0002879638,0.00001931285,0.0007260779,0.0001139357,0.0002334897],"category_scores_gemma":[0.0001182691,0.0001619354,0.000238236,0.0003158543,0.0002958786,0.000003478447,0.0009228358,0.0002011573,0.000006576201],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004380566,"about_ca_system_score_gemma":0.0001280255,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001634388,"about_ca_topic_score_gemma":0.000001814547,"domain_scores_codex":[0.998188,0.0001066841,0.0003100413,0.0004769476,0.0005082219,0.0004101551],"domain_scores_gemma":[0.9988933,0.00002099324,0.0001205505,0.0007495573,0.00009333306,0.0001222615],"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":[0.0001144347,0.0001340454,0.0002149563,0.00004054593,0.00007452842,0.00001957216,0.00006649493,0.00001318154,0.9924882,0.0001772942,0.005642212,0.001014513],"study_design_scores_gemma":[0.0005734615,0.00009418812,0.00008184199,0.00001245499,0.0000183803,0.00005893938,0.0001849086,0.00001760488,0.9812093,0.00009083108,0.01745354,0.000204499],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.993056,0.002351615,0.0002797964,0.0009190465,0.0001433842,0.0002800922,0.0000275248,0.0000192009,0.002923361],"genre_scores_gemma":[0.9976676,0.00007375566,0.0001721422,0.0005781704,0.0001206132,0.0001595723,0.0002564679,0.00003888633,0.0009327701],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01181133,"threshold_uncertainty_score":0.6603532,"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."}}