{"id":"W1989590772","doi":"10.1021/ol800875k","title":"Origin of Enantioselection in Hetero-Diels−Alder Reactions Catalyzed by Naphthyl-TADDOL","year":2008,"lang":"en","type":"article","venue":"Organic Letters","topic":"Asymmetric Synthesis and Catalysis","field":"Chemistry","cited_by":80,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brock University","funders":"","keywords":"ONIOM; Chemistry; Benzaldehyde; Computational chemistry; Diels–Alder reaction; Catalysis; Molecular mechanics; Organic chemistry; Molecular dynamics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009799915,0.0001602808,0.0002665158,0.0001795555,0.00008764701,0.000009360407,0.0001778258,0.0001112058,0.0008590957],"category_scores_gemma":[0.00009834189,0.000156509,0.0001147575,0.000771164,0.00006746022,0.000136428,0.00002604738,0.0001826247,0.00006188268],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001756674,"about_ca_system_score_gemma":0.00003812692,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005534836,"about_ca_topic_score_gemma":0.00003669661,"domain_scores_codex":[0.9988077,0.00002328195,0.0003704755,0.0003021254,0.0002388636,0.0002575919],"domain_scores_gemma":[0.9992908,0.00009893101,0.0001734011,0.0003523053,0.00002884516,0.00005568908],"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":[0.00001323435,0.0001144017,0.006786257,0.00002808907,0.00006440191,0.00001106799,0.0001829748,0.00000208758,0.982083,0.000002577783,0.009481425,0.001230531],"study_design_scores_gemma":[0.0004393483,0.000006716897,0.000859535,0.00002130995,0.00003226303,0.00004516737,0.000100826,0.00001656776,0.9928048,0.000002397597,0.005494556,0.0001765064],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9973485,0.0001300405,0.0002957195,0.0007143469,0.0000724197,0.00004451175,0.00001537674,0.00005586518,0.001323159],"genre_scores_gemma":[0.9988845,0.0001192763,0.0000706143,0.0001588916,0.00007955857,0.00001471002,0.00006005514,0.00003250569,0.00057986],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01072185,"threshold_uncertainty_score":0.9406495,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01069621287147234,"score_gpt":0.2094887232788047,"score_spread":0.1987925104073323,"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."}}