{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001590543,0.000135446,0.0001628725,0.0001070768,0.0001350524,0.00001660134,0.0002232446,0.0001352004,0.00004978842],"category_scores_gemma":[0.0002990196,0.0001016412,0.00005464966,0.0001526151,0.00005076812,0.00003673471,0.00005455886,0.000134419,0.00006871414],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000333081,"about_ca_system_score_gemma":0.00009723453,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00009666084,"about_ca_topic_score_gemma":0.00003850889,"domain_scores_codex":[0.999127,0.0001868048,0.0002671715,0.0001638538,0.00004904839,0.0002061319],"domain_scores_gemma":[0.999375,0.0001040555,0.00008574829,0.0002730193,0.0001386288,0.00002353329],"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":[0.0001400351,0.00001912953,0.00004836961,0.000008346282,0.00004717054,8.43986e-7,0.0004353463,0.2038157,0.7930976,0.0005013553,0.001044199,0.0008418817],"study_design_scores_gemma":[0.001208933,0.0001348202,0.0001416869,0.0000590301,0.00007161055,0.000008250531,0.0004284013,0.1929404,0.797671,0.0004300206,0.006642971,0.0002628293],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8180848,0.0006752859,0.1799414,0.0005748369,0.0001448018,0.000238677,0.0001665803,0.00002943806,0.0001441358],"genre_scores_gemma":[0.997946,0.00000184815,0.001231725,0.0001785778,0.00001188911,0.00000891363,0.0003281146,0.00001641165,0.000276585],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1798611,"threshold_uncertainty_score":0.4144807,"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."}}