{"id":"W2042469334","doi":"10.1016/j.bmcl.2013.06.007","title":"N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery","year":2013,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":19,"is_retracted":false,"has_abstract":false,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Alkylation; Chemistry; Heteronuclear single quantum coherence spectroscopy; Regioselectivity; Drug discovery; Combinatorial chemistry; Stereochemistry; Chemical shift; Nuclear magnetic resonance spectroscopy; Organic chemistry; Catalysis; Biochemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001323269,0.0006287813,0.0002884805,0.0003346641,0.0003080398,0.000577295,0.0004271625,0.0005131378,0.0009322366],"category_scores_gemma":[0.002313284,0.0002520855,0.0002125519,0.0003501582,0.0007743192,0.001164309,0.0003996576,0.0009231393,0.0005149365],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003523565,"about_ca_system_score_gemma":0.0008570048,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000938239,"about_ca_topic_score_gemma":0.002960386,"domain_scores_codex":[0.9995397,0.0001453222,0.00002722154,0.0001173004,0.00009778082,0.0000727279],"domain_scores_gemma":[0.9988372,0.0003347062,0.0002662874,0.0002221376,0.000254822,0.0000849215],"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":[0.0004669639,0.00002899,0.0003472454,0.00006915285,0.00001265611,0.00006061935,0.00003763069,0.0003804278,0.9824303,0.0008442808,0.000127898,0.01519389],"study_design_scores_gemma":[0.00002731664,0.0004027506,0.0009874892,0.00001474108,0.00003784771,0.0001372817,0.00002653542,0.003177138,0.9899628,0.0008220665,0.004386218,0.0000178945],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7373338,0.007243368,0.23869,0.0009746771,0.0003914421,0.000250651,0.001097878,0.0007493369,0.01326897],"genre_scores_gemma":[0.8666909,0.00683072,0.121037,0.0005153934,0.000214428,0.000120185,0.001022105,0.0001540171,0.003415319],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001323269,"threshold_uncertainty_score":0.006998181,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01057091655370366,"score_gpt":0.2730461673506365,"score_spread":0.2624752507969328,"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."}}