{"id":"W2900014623","doi":"10.1073/pnas.1813988115","title":"Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists","year":2018,"lang":"en","type":"article","venue":"Proceedings of the National Academy of Sciences","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":96,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"National Institute of General Medical Sciences","keywords":"Muscarinic acetylcholine receptor; Selectivity; Antagonist; Chemistry; Docking (animal); Muscarinic antagonist; In vivo; Acetylcholine; Receptor; Binding site; Pharmacology; Stereochemistry; Biochemistry; Biophysics; Biology; Medicine; Biotechnology","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0006580519,0.00008422692,0.0001229998,0.00006352175,0.0001511207,0.000008248398,0.0004972937,0.0001013127,0.00003763835],"category_scores_gemma":[0.0002456017,0.00005788423,0.0000538865,0.0003140906,0.000475501,0.00001430173,0.0001453274,0.00006883869,4.88221e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001552092,"about_ca_system_score_gemma":0.00009251056,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002334143,"about_ca_topic_score_gemma":2.275219e-7,"domain_scores_codex":[0.99881,0.000005402342,0.000318255,0.0002237029,0.0005213022,0.0001213581],"domain_scores_gemma":[0.9990335,0.00001146585,0.0003880177,0.000008947764,0.0005328893,0.00002517973],"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":[0.00002021534,0.00001599689,0.0006927357,0.0000187891,0.00002233507,2.43318e-10,0.0001797335,0.000008018556,0.996501,0.001443997,0.0005076305,0.0005895303],"study_design_scores_gemma":[0.0001405926,0.00008929423,0.004584299,0.00003114698,0.000004855129,0.000002316402,0.00008427868,0.00004890555,0.9917325,0.002376983,0.0008374809,0.00006729844],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985632,0.00005875123,0.00001503271,0.0001620848,0.00003692207,0.0001070934,0.00001327543,0.000002519897,0.001041135],"genre_scores_gemma":[0.9833297,0.0000144314,0.01632223,0.00008496799,0.000150454,0.000002945722,8.330231e-7,0.000004083396,0.00009035572],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0163072,"threshold_uncertainty_score":0.236045,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03364522706424494,"score_gpt":0.3148636668340939,"score_spread":0.2812184397698489,"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."}}