{"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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001612941,0.000227621,0.0003397056,0.00003113961,0.0001611042,0.00006872297,0.0005855501,0.00009887703,0.002394476],"category_scores_gemma":[0.0003894956,0.0001898388,0.0002507085,0.0002631187,0.000108172,0.00007215292,0.0001381169,0.0007169041,0.00001587833],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001220897,"about_ca_system_score_gemma":0.0001177773,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001658284,"about_ca_topic_score_gemma":0.000002682884,"domain_scores_codex":[0.9986073,0.00002288224,0.0005322703,0.0001661917,0.0003907174,0.0002806067],"domain_scores_gemma":[0.9986508,0.0002332741,0.0004710599,0.0002752185,0.000137301,0.0002323526],"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":[0.0001103318,0.00006365684,0.00009887029,0.0001662976,0.0003678787,0.0001626656,0.0003447891,0.0001590959,0.9982141,0.000003680135,0.0002716585,0.0000370124],"study_design_scores_gemma":[0.000717068,0.00002420251,0.00003603027,0.0002540919,0.0003431518,0.0005177976,0.0006915797,0.0005435642,0.9954539,0.00003842628,0.001164027,0.0002161515],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922996,0.0008186331,0.003768393,0.001071387,0.00008153348,0.00003812074,0.00002400357,0.00006310787,0.0018352],"genre_scores_gemma":[0.9990905,0.0000734661,0.0001552189,0.0001381475,0.0004169846,0.000001314751,0.00002643134,0.00004486436,0.00005310064],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006790851,"threshold_uncertainty_score":0.9985175,"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."}}