{"id":"W2975358232","doi":"10.1101/292797","title":"Structural Analysis of Inhibitor Binding to CAMKK1 Identifies Features Necessary for Design of Specific Inhibitors","year":2018,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute of General Medical Sciences; Novartis Pharma; Office of Science; National Institutes of Health; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Ontario Ministry of Economic Development and Innovation; 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; Upstream and downstream (DNA); Chemistry; Biochemistry; Enzyme; Cell biology; Biology; Upstream (networking); Computer science","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":[0.0002556715,0.0006522947,0.0008142169,0.0002157319,0.0003090529,0.0006319926,0.0005695717,0.0003114078,0.00229933],"category_scores_gemma":[0.0006594358,0.00030631,0.0004401984,0.0002412944,0.0002532264,0.0003538455,0.0002143851,0.000876539,0.0005186887],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006567896,"about_ca_system_score_gemma":0.0007200151,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001416949,"about_ca_topic_score_gemma":0.002501174,"domain_scores_codex":[0.9998658,0.00002000857,0.00001043611,0.00003112914,0.00004626545,0.00002636193],"domain_scores_gemma":[0.9998556,0.00005336805,0.00002968791,0.00001260304,0.00002448644,0.00002423391],"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":[0.001318129,0.0003976813,0.004041594,0.001044371,0.0001484395,0.0006046342,0.00008216577,0.138133,0.8053877,0.005008893,0.001989966,0.04184351],"study_design_scores_gemma":[0.000306823,0.000785981,0.004703866,0.00007048277,0.0002742171,0.0005528139,0.00007162304,0.3815275,0.5991559,0.001685804,0.01080672,0.00005819652],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9124531,0.007875334,0.0626367,0.0006692518,0.0001292459,0.0003876396,0.001791434,0.0009343678,0.01312307],"genre_scores_gemma":[0.9710146,0.002511972,0.02343304,0.0001145799,0.00001475961,0.0001116793,0.001536381,0.00008141466,0.001181467],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00229933,"threshold_uncertainty_score":0.007692039,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03046198282199057,"score_gpt":0.2776999563481709,"score_spread":0.2472379735261803,"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."}}