{"id":"W3012338980","doi":"10.1021/acs.joc.0c00220","title":"Bringing a Molecular Plus One: Synergistic Binding Creates Guest-Mediated Three-Component Complexes","year":2020,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China; Jyväskylän Yliopisto; Academy of Finland; Compute Canada","keywords":"Chemistry; Cooperativity; Hydrogen bond; Non-covalent interactions; Ternary operation; Cooperative binding; Pyridine; Stoichiometry; Component (thermodynamics); Carboxylic acid; Molecule; Ternary complex; Stereochemistry; Computational chemistry; Binding site; Organic chemistry; Thermodynamics; Biochemistry","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":[0.0001848371,0.0004724586,0.0006121656,0.0002107289,0.0002318296,0.0008383112,0.0006381855,0.0004690561,0.001827178],"category_scores_gemma":[0.000401553,0.0004122961,0.0002365748,0.0002071939,0.0002960979,0.0005443054,0.0008586351,0.000559799,0.0009707841],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003610253,"about_ca_system_score_gemma":0.0002566678,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004030639,"about_ca_topic_score_gemma":0.0009061948,"domain_scores_codex":[0.9997752,0.00003406332,0.00001370722,0.00005713538,0.00006510824,0.00005474899],"domain_scores_gemma":[0.9998533,0.00002947555,0.0000220661,0.00002059513,0.00001923612,0.00005542336],"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":[0.0001919617,0.0001300841,0.00028862,0.0001698246,0.00004510593,0.0001235536,0.00006640381,0.001830927,0.9883889,0.001385947,0.0002966024,0.007082117],"study_design_scores_gemma":[0.00007729996,0.0004675444,0.000597625,0.00001117164,0.00006314764,0.0001556398,0.00003332175,0.0161495,0.9758297,0.0002204733,0.006359944,0.00003462786],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9786584,0.0008243452,0.01481069,0.0001376979,0.00008962637,0.0001029318,0.00008414865,0.0006859343,0.004606158],"genre_scores_gemma":[0.9886596,0.0003538869,0.008444489,0.00009540589,0.00001325964,0.00005506173,0.00008121655,0.00005897219,0.002237941],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001827178,"threshold_uncertainty_score":0.006112516,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01621500098198594,"score_gpt":0.2233162084699986,"score_spread":0.2071012074880127,"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."}}