{"id":"W2532369688","doi":"10.1021/acs.jmedchem.6b01083","title":"An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-<i>f</i>] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases","year":2016,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Quinazolinone synthesis and applications","field":"Chemistry","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Structural Genomics Consortium; Agence Nationale de la Recherche; Ministère de l'Enseignement Supérieur et de la Recherche; European Commission; Wellcome; European Federation of Pharmaceutical Industries and Associations; Wellcome Trust","keywords":"Chemistry; Quinazoline; Phosphorylation; Selectivity; Kinase; Tyrosine phosphorylation; Dual (grammatical number); Tyrosine kinase; Structure–activity relationship; Tyrosine; Stereochemistry; Biochemistry; Signal transduction; In vitro","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001034232,0.000721637,0.0006707541,0.0001565829,0.0004394025,0.000729381,0.001491026,0.0006905029,0.004622553],"category_scores_gemma":[0.0001200058,0.0002559603,0.000360099,0.0001550116,0.0004620338,0.0004221152,0.0003822183,0.0006402502,0.001346672],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007222937,"about_ca_system_score_gemma":0.0005575402,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003496936,"about_ca_topic_score_gemma":0.003093651,"domain_scores_codex":[0.9998983,0.00001661546,0.00000431073,0.00003079167,0.00001841383,0.00003157977],"domain_scores_gemma":[0.9999568,0.000007645273,0.00001011998,0.000004287273,0.000005156757,0.00001591677],"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":[0.001811108,0.0002619928,0.001181289,0.0006856291,0.0001333588,0.002100409,0.0002176295,0.03442812,0.913774,0.02772196,0.003000244,0.01468436],"study_design_scores_gemma":[0.002682638,0.00679671,0.007083284,0.0001257908,0.0006152799,0.005875324,0.0004804209,0.2481435,0.6138431,0.01298869,0.1009271,0.0004380749],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9182591,0.00392134,0.04558839,0.001502469,0.0002522402,0.0002442074,0.001409718,0.001420332,0.02740224],"genre_scores_gemma":[0.9846702,0.001414445,0.008573228,0.0002185163,0.00002010092,0.00008805086,0.000623,0.00003814746,0.004354249],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004622553,"threshold_uncertainty_score":0.01546395,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.018903198243474,"score_gpt":0.2601033096729523,"score_spread":0.2412001114294783,"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."}}