{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001015182,0.0003045471,0.0002224021,0.0001004985,0.0001199269,0.0002572354,0.0002863256,0.0002516473,0.0006947092],"category_scores_gemma":[0.0001984139,0.0001474908,0.0001008091,0.0001087422,0.0002769753,0.0002109858,0.0001839338,0.0002631181,0.0002587459],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003648034,"about_ca_system_score_gemma":0.0001556558,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001417549,"about_ca_topic_score_gemma":0.001500879,"domain_scores_codex":[0.9999087,0.00001813558,0.000005126617,0.00002124263,0.0000149672,0.0000318282],"domain_scores_gemma":[0.9998783,0.0000254589,0.00004305075,0.00001249368,0.0000163727,0.00002437716],"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":[0.00007041669,0.000006118156,0.00005620756,0.00003160301,0.000002532303,0.00001597954,0.00001714996,0.00006705547,0.9989761,0.00005609035,0.00001701337,0.0006838079],"study_design_scores_gemma":[0.000003420604,0.00004475161,0.0003416885,0.000001690365,0.000003486314,0.00003285586,0.000005919453,0.0003650562,0.9987469,0.00000433335,0.0004465353,0.00000343414],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9975388,0.0006885511,0.0009217145,0.00003244593,0.000007678823,0.000009354502,0.00005550201,0.00006771327,0.0006782034],"genre_scores_gemma":[0.9978232,0.0002767375,0.001146333,0.00001554842,0.000002887726,0.000006888275,0.00006741025,0.00002214695,0.000638929],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001417549,"threshold_uncertainty_score":0.002818644,"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."}}