{"id":"W2441143618","doi":"10.1021/acs.orglett.6b01435","title":"Conformational Control of Chiral Amido-Thiourea Catalysts Enables Improved Activity and Enantioselectivity","year":2016,"lang":"en","type":"article","venue":"Organic Letters","topic":"Asymmetric Synthesis and Catalysis","field":"Chemistry","cited_by":45,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute of General Medical Sciences; Natural Sciences and Engineering Research Council of Canada; Division of Graduate Education; Eli Lilly and Company","keywords":"Chemistry; Conformational isomerism; Amide; Catalysis; Thiourea; Reactivity (psychology); Aryl; Combinatorial chemistry; Peptide bond; Stereochemistry; Computational chemistry; Molecule; Organic chemistry; Enzyme","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":[0.0001517564,0.0002672868,0.000160048,0.00009781375,0.00008558945,0.0003563284,0.0003523353,0.0001486888,0.0007108232],"category_scores_gemma":[0.00023397,0.0001132445,0.0001130505,0.0001010141,0.000201718,0.0001492102,0.0001579225,0.0003274001,0.0001659242],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002491415,"about_ca_system_score_gemma":0.0001124178,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003707084,"about_ca_topic_score_gemma":0.0007891678,"domain_scores_codex":[0.9999081,0.00001370549,0.000007782742,0.00002045991,0.0000320363,0.00001786558],"domain_scores_gemma":[0.9999297,0.00002034551,0.0000236365,0.00001093064,0.000006519258,0.000008853482],"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":[0.0001948094,0.00004592365,0.0003917715,0.00004129352,0.0000109883,0.0001066278,0.00002570194,0.003185378,0.9862169,0.001859092,0.0000636211,0.007857955],"study_design_scores_gemma":[0.00002698334,0.0002116375,0.0005205004,0.000003304213,0.00001205827,0.00007786265,0.00001079502,0.01752151,0.9805297,0.0001339682,0.0009446893,0.000006980358],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9947637,0.0002185688,0.002971394,0.00002196635,0.00000912308,0.000006877851,0.000024275,0.00006779203,0.001916218],"genre_scores_gemma":[0.9985083,0.00009326728,0.001094832,0.000004997737,0.000002124354,0.000004431755,0.00001892014,0.000009224704,0.0002638462],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007108232,"threshold_uncertainty_score":0.002377927,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003941075755477086,"score_gpt":0.1787319744339849,"score_spread":0.1747908986785078,"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."}}