{"id":"W2550943477","doi":"10.3762/bjoc.12.236","title":"A new paradigm for designing ring construction strategies for green organic synthesis: implications for the discovery of multicomponent reactions to build molecules containing a single ring","year":2016,"lang":"en","type":"article","venue":"Beilstein Journal of Organic Chemistry","topic":"Multicomponent Synthesis of Heterocycles","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"University of Toronto","keywords":"Ring (chemistry); Chemistry; Component (thermodynamics); Cyclohexanone; Construct (python library); Combinatorial chemistry; Molecule; Biochemical engineering; Pyrazole; Computational chemistry; Organic chemistry; Computer science; Catalysis","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003809452,0.0003154969,0.0005473758,0.00007620531,0.000297145,0.0001291501,0.000579188,0.0001500166,0.00006788238],"category_scores_gemma":[0.001223019,0.000231668,0.0003871573,0.00007514348,0.00009503192,0.0004196498,0.00007554773,0.0001411079,6.111705e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003337849,"about_ca_system_score_gemma":0.0003285318,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000190949,"about_ca_topic_score_gemma":0.00001184923,"domain_scores_codex":[0.9978785,0.0000202302,0.001113251,0.0003475725,0.0002185094,0.0004219676],"domain_scores_gemma":[0.9939559,0.004002414,0.001152633,0.0004701992,0.0002359244,0.0001829483],"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":[0.0004749336,0.0001001968,0.0002751158,0.0004804393,0.0004091481,6.709794e-7,0.0001899508,0.00008085898,0.9899201,0.0002393984,0.00002058197,0.007808574],"study_design_scores_gemma":[0.001729938,0.00004756924,0.0001563633,0.001426842,0.000432468,0.000177191,0.002005615,0.0001504862,0.9917482,0.001365053,0.0004730882,0.0002871616],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5216157,0.0002550368,0.4757544,0.001836365,0.0000696164,0.0003300463,0.00008696131,0.00003182738,0.00002005004],"genre_scores_gemma":[0.9573048,0.00003047258,0.04190093,0.000009092822,0.0004572148,0.0001480791,0.000004001316,0.00008639271,0.00005902704],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4356891,"threshold_uncertainty_score":0.9447145,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0313116643249611,"score_gpt":0.264563755892766,"score_spread":0.2332520915678049,"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."}}