{"id":"W1981503268","doi":"10.1021/ml400269v","title":"Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of FimH","year":2013,"lang":"en","type":"article","venue":"ACS Medicinal Chemistry Letters","topic":"Escherichia coli research studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université du Québec à Montréal; Université de Moncton","funders":"Vlaamse regering; Fonds Québécois de la Recherche sur la Nature et les Technologies; Natural Sciences and Engineering Research Council of Canada; Fonds Wetenschappelijk Onderzoek; Ministère du Développement Économique, de l’Innovation et de l’Exportation","keywords":"Stacking; Tyrosine; Reactivity (psychology); Chemistry; Aromaticity; Mannose; Ligand (biochemistry); Electron affinity (data page); Bacterial adhesin; Crystallography; Stereochemistry; Escherichia coli; Biochemistry; Organic chemistry; Medicine; Receptor","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":[0.0005746292,0.0001306419,0.0001693967,0.00001273468,0.00008134169,0.0000154491,0.0003648063,0.00005047488,0.00001149698],"category_scores_gemma":[0.0007786249,0.00007651308,0.00004954649,0.0001543155,0.0002985044,0.000007811326,0.0001637293,0.0001646671,0.000001591726],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002255771,"about_ca_system_score_gemma":0.00005619863,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001634744,"about_ca_topic_score_gemma":0.000004189106,"domain_scores_codex":[0.9988939,0.00009155805,0.0002578374,0.0001884842,0.0003750007,0.0001932132],"domain_scores_gemma":[0.9990677,0.0001154062,0.0002040742,0.0004332043,0.0001239321,0.00005571403],"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":[0.00002598884,0.00002322343,0.002693353,0.0001037581,0.00007307444,7.446151e-7,0.0002962264,0.00009498933,0.9939995,0.000001918193,0.002537129,0.0001500741],"study_design_scores_gemma":[0.0001605844,0.00004948528,0.005809727,0.00007330104,0.00002964149,0.00000525934,0.0007815151,0.00003470802,0.9927385,0.00002059885,0.0002179294,0.00007879415],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9938844,0.0001110375,0.0003511879,0.005096601,0.00005602728,0.0002574729,0.000003882863,0.000005052498,0.0002343189],"genre_scores_gemma":[0.9988536,0.00001987278,0.0002254241,0.0006149688,0.0001358357,0.00005978213,0.00001505269,0.00001213599,0.00006329225],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004969216,"threshold_uncertainty_score":0.3120113,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02723832385869898,"score_gpt":0.2801146968185128,"score_spread":0.2528763729598138,"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."}}