{"id":"W2062382607","doi":"10.1002/jcc.21869","title":"Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics‐based program ACE and application to asymmetric epoxidation reactions","year":2011,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":36,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Chemistry; Solvation; Computational chemistry; Context (archaeology); Implicit solvation; Alkene; Aldol reaction; Catalysis; Outcome (game theory); Combinatorial chemistry; Molecule; Organic chemistry; Mathematics","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":[0.0005281543,0.000422373,0.0004945601,0.0003256928,0.0003909315,0.000543893,0.0008474188,0.0005891456,0.002096029],"category_scores_gemma":[0.001544288,0.0002513598,0.000317467,0.0003297991,0.0003220107,0.0004867681,0.0004125933,0.0009160587,0.0002918344],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004114037,"about_ca_system_score_gemma":0.001302819,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004094402,"about_ca_topic_score_gemma":0.003877512,"domain_scores_codex":[0.9999077,0.00002469089,0.000003944605,0.00001213942,0.0000441231,0.000007418612],"domain_scores_gemma":[0.9995834,0.000235423,0.00002685625,0.00003700448,0.00008918118,0.00002820627],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00006536046,0.00006284437,0.001166727,0.00006010393,0.00002387991,0.00005476493,0.00002695641,0.9557115,0.002710529,0.01173576,0.0010717,0.02730984],"study_design_scores_gemma":[0.00001071261,0.00001000165,0.00005221186,0.000002394913,0.000002727091,0.000007030843,0.00000224628,0.9971012,0.001343565,0.0009452255,0.0005205023,0.000002085938],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.2178259,0.0003346158,0.7623401,0.0005324804,0.00008347839,0.0002374932,0.0008914498,0.00508271,0.01267175],"genre_scores_gemma":[0.6140332,0.0003983888,0.3808739,0.0001493338,0.00004607131,0.0005283046,0.0007278956,0.0003814253,0.00286139],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.004094402,"threshold_uncertainty_score":0.0081411,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02289615486863995,"score_gpt":0.267558013008352,"score_spread":0.2446618581397121,"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."}}