{"id":"W1781257988","doi":"10.1016/j.bpj.2015.08.001","title":"Molecular Simulations of Solved Co-crystallized X-Ray Structures Identify Action Mechanisms of PDEδ Inhibitors","year":2015,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":18,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"","keywords":"In silico; Small molecule; Molecular dynamics; Chemistry; hERG; Subfamily; Mechanism of action; Computational biology; Biophysics; Computational chemistry; Potassium channel; Biology; Biochemistry; Gene","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003367757,0.001081597,0.001272202,0.0003389025,0.001330419,0.001224759,0.001454807,0.001163381,0.006664015],"category_scores_gemma":[0.00116855,0.0007401652,0.0007888227,0.0005182078,0.0007475858,0.001087336,0.0005184974,0.002522111,0.0004869351],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002119963,"about_ca_system_score_gemma":0.00235972,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01625956,"about_ca_topic_score_gemma":0.01278021,"domain_scores_codex":[0.9997969,0.00002568013,0.000009034043,0.00003358456,0.00005709539,0.00007764402],"domain_scores_gemma":[0.999487,0.0002664271,0.0000537076,0.00003064241,0.00007837151,0.00008377987],"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":[0.001959004,0.00116097,0.008724045,0.0005746385,0.0005630524,0.001350612,0.0006930328,0.9104547,0.03308972,0.02624988,0.005779885,0.009400455],"study_design_scores_gemma":[0.0006629675,0.0005055634,0.00208236,0.00006244449,0.0001567575,0.00008623186,0.0004138963,0.9752509,0.01503707,0.0036514,0.00203723,0.00005309126],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9825546,0.0008144314,0.006530986,0.0007607505,0.0001255504,0.00006592363,0.000601802,0.0002375702,0.008308409],"genre_scores_gemma":[0.9915938,0.0007804853,0.005142292,0.0001735045,0.00002102661,0.00009024137,0.0009372507,0.0001033816,0.001158093],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01625956,"threshold_uncertainty_score":0.0323298,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02476152280377615,"score_gpt":0.3078694817461852,"score_spread":0.2831079589424091,"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."}}