{"id":"W2549644834","doi":"10.3390/molecules21111568","title":"Factors Affecting the Formation of 2:1 Host:Guest Inclusion Complexes of 2-[(R-Phenyl)amine]-1,4-naphthalenediones (PAN) in β- and γ-Cyclodextrins","year":2016,"lang":"en","type":"article","venue":"Molecules","topic":"Drug Solubulity and Delivery Systems","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Prince Edward Island; Université de Moncton","funders":"Natural Sciences and Engineering Research Council of Canada; Universidad Nacional Autónoma de México; Université de Moncton","keywords":"Stoichiometry; Steric effects; Chemistry; Cyclodextrin; Amine gas treating; Host (biology); Inclusion compound; Crystallography; Computational chemistry; Stereochemistry; Organic chemistry","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":[0.0006335902,0.0001457082,0.0002676856,0.0001169958,0.0001903066,0.000005466227,0.0001794366,0.000148043,0.00003182583],"category_scores_gemma":[0.0001671307,0.00008446696,0.00006090274,0.0001513308,0.000257756,0.0001707886,0.0002957392,0.0001428071,0.000002951827],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002735786,"about_ca_system_score_gemma":0.00002030435,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001883807,"about_ca_topic_score_gemma":0.0002517117,"domain_scores_codex":[0.9986313,0.000455179,0.0004149697,0.0001522807,0.0001507488,0.0001955369],"domain_scores_gemma":[0.9985424,0.0009420703,0.0002485196,0.0001425173,0.0000672532,0.00005718779],"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":[0.0002485055,0.00028464,0.1829715,0.0003951583,0.00006627152,0.000007574436,0.01390894,0.00004801549,0.791494,0.0009104589,0.0002180199,0.009446957],"study_design_scores_gemma":[0.001700685,0.0001983327,0.1941418,0.0002561067,0.00004924507,0.00001731674,0.002310021,0.0008533329,0.7966309,0.0003656019,0.003246282,0.0002303496],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9968842,0.0008485597,0.000438053,0.0003653072,0.0004130031,0.0003073837,0.00007084737,0.0000212125,0.0006514647],"genre_scores_gemma":[0.9995478,0.0002177931,0.00002429968,0.00006839509,0.00005331214,0.000007434421,0.000007916912,0.000009343229,0.00006364003],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01159892,"threshold_uncertainty_score":0.3444462,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1031891850559672,"score_gpt":0.3775010362451683,"score_spread":0.2743118511892011,"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."}}