{"id":"W2589852329","doi":"10.1155/2017/6397836","title":"Investigations on Binding Pattern of Kinase Inhibitors with PPAR<i>γ</i>: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies","year":2017,"lang":"en","type":"article","venue":"PPAR Research","topic":"Peroxisome Proliferator-Activated Receptors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Foreign Affairs and International Trade Canada; Canadian Bureau for International Education; Natural Sciences and Engineering Research Council of Canada; College of Pharmacy and Nutrition, University of Saskatchewan; King Saud University; University of Saskatchewan","keywords":"In silico; Docking (animal); Molecular dynamics; Peroxisome proliferator-activated receptor; Computational biology; Kinase; In vitro; In vivo; Chemistry; Binding site; Biochemistry; Pharmacology; Biology; Receptor; Medicine; Computational chemistry; Genetics; Gene","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":[0.0004743729,0.001330963,0.001601608,0.0007177852,0.001112312,0.0007569575,0.001270047,0.0008964954,0.003160446],"category_scores_gemma":[0.001108948,0.0005157632,0.001386073,0.0009336522,0.0005294926,0.0009437982,0.000579925,0.001149328,0.0004321075],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009508264,"about_ca_system_score_gemma":0.001498204,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.013732,"about_ca_topic_score_gemma":0.008428158,"domain_scores_codex":[0.9997343,0.00006140907,0.00001494762,0.00004454013,0.00007351687,0.00007128525],"domain_scores_gemma":[0.9995025,0.0002456508,0.00007006356,0.0000342199,0.00009059873,0.00005699769],"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":[0.0003316244,0.000296873,0.00354579,0.0003531201,0.0002227885,0.0003722288,0.0001282488,0.9714761,0.01059782,0.006191293,0.001214815,0.005269278],"study_design_scores_gemma":[0.00006282259,0.0001604355,0.0008460858,0.00002557001,0.00007457969,0.00004325361,0.0000928269,0.9923683,0.004043548,0.001179032,0.001073568,0.00003001126],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9625534,0.001810118,0.02194417,0.0007764567,0.0001166009,0.00009987821,0.001177568,0.0002929448,0.01122888],"genre_scores_gemma":[0.9831382,0.001787649,0.01238403,0.0001849561,0.00002665354,0.0002060208,0.001021008,0.00009617962,0.001155386],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.013732,"threshold_uncertainty_score":0.02730417,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04453122265280678,"score_gpt":0.3715829945861627,"score_spread":0.3270517719333559,"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."}}