{"id":"W1604720580","doi":"10.3390/molecules20058316","title":"Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations","year":2015,"lang":"en","type":"article","venue":"Molecules","topic":"Immune Response and Inflammation","field":"Immunology and Microbiology","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Li Ka Shing Institute of Virology, University of Alberta; Natural Sciences and Engineering Research Council of Canada; Politecnico di Torino","keywords":"TLR7; In silico; Receptor; Docking (animal); Computational biology; Molecular dynamics; Chemistry; Mechanism (biology); Biophysics; Small molecule; Molecular model; Toll-like receptor; Biology; Biochemistry; Innate immune system; Gene; Medicine; Computational chemistry; Physics","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":[0.0003898888,0.0008606784,0.001487771,0.0007143673,0.001093539,0.0009634895,0.001664702,0.002296695,0.006864437],"category_scores_gemma":[0.001390525,0.0006233637,0.001038681,0.000901762,0.0007725187,0.0005363431,0.0007654889,0.001005408,0.0005924784],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001333722,"about_ca_system_score_gemma":0.001936576,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02178257,"about_ca_topic_score_gemma":0.01081295,"domain_scores_codex":[0.9997715,0.00006941393,0.000008841595,0.00002227513,0.00006417077,0.00006383628],"domain_scores_gemma":[0.999295,0.0004153304,0.00004326428,0.00004199522,0.0001297407,0.00007467703],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00008773788,0.00005209622,0.0005472198,0.00004736702,0.00002511918,0.0001003987,0.00003218911,0.9946985,0.0008023698,0.002511321,0.0003235424,0.000772121],"study_design_scores_gemma":[0.00002755198,0.00001955909,0.0001219003,0.000004769902,0.000005629764,0.000005960092,0.00001439141,0.9988405,0.0001545284,0.0005105368,0.000290524,0.000004184731],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8460449,0.001180517,0.09019616,0.001280593,0.0002438749,0.000365211,0.003586348,0.0007491696,0.05635318],"genre_scores_gemma":[0.96698,0.0006642471,0.02478272,0.0002092478,0.000041377,0.0006977583,0.001662881,0.0001273216,0.004834482],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02178257,"threshold_uncertainty_score":0.0433116,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04064499910256681,"score_gpt":0.2518093499166869,"score_spread":0.21116435081412,"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."}}