{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003912617,0.0003380653,0.0003090129,0.0005152794,0.0001095523,0.0002517298,0.0001976347,0.0002751469,0.0005567996],"category_scores_gemma":[0.0009589278,0.00007823641,0.0002397131,0.0003756887,0.0002110218,0.0002625395,0.0002126457,0.0003242726,0.0001228263],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002032505,"about_ca_system_score_gemma":0.0001178365,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006246185,"about_ca_topic_score_gemma":0.0003705003,"domain_scores_codex":[0.9998686,0.0000421849,0.000004812045,0.00001990505,0.00004874773,0.00001578149],"domain_scores_gemma":[0.9994691,0.0003306873,0.00008000182,0.00002970137,0.00006529646,0.00002523282],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000838275,0.0004372324,0.03388388,0.0002282747,0.0001496034,0.000188798,0.00009100252,0.303145,0.6148855,0.002362794,0.0003054028,0.04348425],"study_design_scores_gemma":[0.00003298839,0.0007433577,0.02003524,0.000006457861,0.00003181892,0.0001055261,0.0000461155,0.7901243,0.1876713,0.0007499371,0.0004232863,0.0000297048],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9855474,0.0001228526,0.01339652,0.00001435041,0.000003620973,0.00001861147,0.0001405326,0.00007714386,0.0006790118],"genre_scores_gemma":[0.9978335,0.00003479821,0.001842414,0.000003928336,0.000001387852,0.000008505242,0.0001797085,0.000005987611,0.00008964674],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006246185,"threshold_uncertainty_score":0.002069175,"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."}}