{"id":"W2238486725","doi":"10.1021/acs.joc.5b02666","title":"Encapsulation of Vitamin B<sub>1</sub> and Its Phosphate Derivatives by Cucurbit[7]uril: Tunability of the Binding Site and Affinity by the Presence of Phosphate Groups","year":2016,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada; Universidade de Macau; Science and Technology Development Fund; Google","keywords":"Chemistry; Moiety; Phosphate; Thiamine; Pyrophosphate; Aqueous solution; Affinities; Thiamine pyrophosphate; Molecule; Stereochemistry; Pyrimidine; Binding affinities; Medicinal chemistry; Cofactor; Organic chemistry; Biochemistry; Receptor; Enzyme","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008793478,0.0002169353,0.0003475651,0.000007881088,0.0001525743,0.0000155766,0.0005906817,0.0001280334,0.000176149],"category_scores_gemma":[0.001014268,0.0001116546,0.0001120393,0.0001779152,0.0005634967,0.0001546976,0.0002722032,0.0003685174,3.354172e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004263674,"about_ca_system_score_gemma":0.00008904748,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005589352,"about_ca_topic_score_gemma":6.559226e-7,"domain_scores_codex":[0.9983999,0.0001132254,0.0006837876,0.0001850647,0.000419903,0.0001981349],"domain_scores_gemma":[0.9971024,0.0008881647,0.001265617,0.0004526684,0.000214992,0.00007620209],"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":[0.0001422332,0.00008966264,0.006409044,0.0003683535,0.000100482,6.889251e-7,0.0006089807,0.000001618016,0.9917277,0.000002463406,0.0001399359,0.0004088131],"study_design_scores_gemma":[0.0007203139,0.00002125128,0.001615337,0.0003099503,0.0001096709,0.00008850956,0.000503694,0.00002821182,0.9962582,0.0001919111,0.00002929679,0.0001236686],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9963931,0.002965633,0.00006801564,0.0002704343,0.00002477699,0.00006923465,0.0001096773,0.00000630685,0.00009284488],"genre_scores_gemma":[0.9990438,0.0007960684,0.00001269281,0.000009352109,0.00003632224,0.000001525598,0.000003287817,0.0000181748,0.00007878018],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004793707,"threshold_uncertainty_score":0.4553142,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007062118019101672,"score_gpt":0.2002022326098588,"score_spread":0.1931401145907571,"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."}}