{"id":"W3132392849","doi":"10.3389/fbioe.2020.619175","title":"Toluene Dioxygenase-Catalyzed cis-Dihydroxylation of Quinolines: A Molecular Docking Study and Chemoenzymatic Synthesis of Quinoline Arene Oxides","year":2021,"lang":"en","type":"article","venue":"Frontiers in Bioengineering and Biotechnology","topic":"Metal-Catalyzed Oxygenation Mechanisms","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"European Social Fund; Biotechnology and Biological Sciences Research Council; Queen's University; Queen's University Belfast; Leverhulme Trust","keywords":"Quinoline; Toluene; Dioxygenase; Dihydroxylation; Docking (animal); Chemistry; Catalysis; Combinatorial chemistry; Stereochemistry; Organic chemistry; Enzyme; Enantioselective synthesis","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":[0.0001373405,0.0003183721,0.0002956858,0.0001000505,0.00009960922,0.0001909147,0.0002265419,0.0001212079,0.0005289891],"category_scores_gemma":[0.0001493619,0.0001067858,0.0002661666,0.0001794833,0.0001149978,0.0001493483,0.000176753,0.000256497,0.0001329813],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002834979,"about_ca_system_score_gemma":0.0002536787,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001372154,"about_ca_topic_score_gemma":0.001913177,"domain_scores_codex":[0.9999465,0.000009719297,0.000003225195,0.00001491739,0.00001334128,0.00001230933],"domain_scores_gemma":[0.999961,0.000009640969,0.00001023462,0.000004231539,0.000006320881,0.000008523344],"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":[0.0003868827,0.0001664571,0.002032917,0.0001729908,0.00004647636,0.0001648969,0.00006050404,0.03025946,0.9560289,0.0008609824,0.0001030157,0.00971649],"study_design_scores_gemma":[0.00005968254,0.0006092794,0.002570755,0.000007151268,0.00003811117,0.0001321716,0.00004350802,0.07267453,0.9216387,0.0001327051,0.002073623,0.00001980813],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9920101,0.0003876135,0.006663385,0.0000275774,0.000003633563,0.00002049222,0.0001357511,0.00004613336,0.0007052284],"genre_scores_gemma":[0.9939635,0.000376493,0.00496543,0.000004432848,7.411267e-7,0.00001300735,0.0002129639,0.00001026542,0.0004531895],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001372154,"threshold_uncertainty_score":0.002728343,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007541854472295018,"score_gpt":0.2110520084347339,"score_spread":0.2035101539624389,"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."}}