{"id":"W2950868108","doi":"10.1038/s41598-018-33043-4","title":"Structural Analysis of Inhibitor Binding to CAMKK1 Identifies Features Necessary for Design of Specific Inhibitors","year":2018,"lang":"en","type":"article","venue":"Scientific Reports","topic":"Cellular Mechanics and Interactions","field":"Biochemistry, Genetics and Molecular Biology","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute of General Medical Sciences; Office of Science; National Institutes of Health; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Ontario Ministry of Economic Development and Innovation; Wellcome Trust; National Center for Research Resources; Novartis Pharma; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Office of Research Infrastructure Programs, National Institutes of Health; Fundação de Amparo à Pesquisa do Estado de São Paulo; Genome Canada; Pfizer; European Federation of Pharmaceutical Industries and Associations; Merck KGaA; Ministero dello Sviluppo Economico; Argonne National Laboratory; U.S. Department of Energy","keywords":"Isothermal titration calorimetry; Kinase; Calmodulin; Small molecule; Signalling; Computational biology; Binding site; Chemistry; Biochemistry; Biology; Enzyme; Cell biology","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":[0.0002598386,0.0004906438,0.0006063701,0.000202083,0.0002469214,0.0003876904,0.0005494923,0.0002500592,0.002085714],"category_scores_gemma":[0.0004668174,0.0002347344,0.0003915139,0.0002014881,0.0002065922,0.000252136,0.0001585609,0.0006713124,0.0005610372],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005669619,"about_ca_system_score_gemma":0.0005118087,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001190538,"about_ca_topic_score_gemma":0.001763937,"domain_scores_codex":[0.9998578,0.00001957517,0.00001314929,0.000027346,0.00005121927,0.00003095144],"domain_scores_gemma":[0.9998449,0.00004564928,0.00003354964,0.00001190099,0.00003288913,0.00003115645],"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":[0.0005014918,0.000162805,0.0008747398,0.0002817952,0.00004391499,0.0002385269,0.00002992567,0.01094767,0.9760072,0.0008780159,0.0004139587,0.009620046],"study_design_scores_gemma":[0.0001393711,0.0006245372,0.002440344,0.00003153659,0.0001010425,0.0004302654,0.00002352378,0.03018386,0.9597307,0.0002494442,0.006015459,0.00002995025],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9521559,0.006551221,0.03183321,0.0003702395,0.0001410982,0.000400414,0.001299165,0.0003846395,0.006864115],"genre_scores_gemma":[0.9821062,0.001873973,0.01298403,0.000100966,0.00001321177,0.0000956539,0.00124829,0.00004079256,0.00153688],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002085714,"threshold_uncertainty_score":0.006977439,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01880440045874205,"score_gpt":0.2774012641872787,"score_spread":0.2585968637285367,"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."}}