{"id":"W2089822721","doi":"10.1016/j.jmgm.2015.04.009","title":"Molecular docking study of macrocycles as Fk506-binding protein inhibitors","year":2015,"lang":"en","type":"article","venue":"Journal of Molecular Graphics and Modelling","topic":"Signaling Pathways in Disease","field":"Biochemistry, Genetics and Molecular Biology","cited_by":19,"is_retracted":false,"has_abstract":false,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Atlantic Canada Opportunities Agency","keywords":"Docking (animal); Plasmodium falciparum; Active site; Computational biology; Binding site; Stereochemistry; Chemistry; Enzyme; Biochemistry; Biology; Malaria; Medicine","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":[0.0008145584,0.0002232651,0.000314467,0.0002177783,0.00006635593,0.00004820258,0.0002564471,0.000147068,7.135621e-7],"category_scores_gemma":[0.0001362846,0.0002139158,0.0001966912,0.0001951985,0.00007869407,0.00001297219,0.0001365633,0.0002439947,2.296273e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001390393,"about_ca_system_score_gemma":0.0001544456,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002235201,"about_ca_topic_score_gemma":0.000001829388,"domain_scores_codex":[0.9981582,0.00015038,0.0006202937,0.0002785731,0.0005562409,0.0002363049],"domain_scores_gemma":[0.9984428,0.00001109897,0.0005252914,0.0002767411,0.0004662187,0.0002778034],"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":[0.0002339605,0.0003056911,0.001061685,0.00003940302,0.0002315556,0.0002832196,0.0003761003,0.1081846,0.8885527,0.0004936358,0.00001394334,0.0002235549],"study_design_scores_gemma":[0.002035837,0.001664703,0.000005982394,0.0002088429,0.0001687307,0.0001366363,0.001202987,0.003706589,0.9877351,0.002625469,0.0002055009,0.0003036273],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9784487,0.00297058,0.0180939,0.00003497555,0.0001113674,0.0002690655,0.000003369541,0.000005444367,0.00006260052],"genre_scores_gemma":[0.9983825,0.00007609317,0.001351545,0.00004820348,0.0000828341,0.000006047911,0.000004329907,0.00004340431,0.000005031613],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.104478,"threshold_uncertainty_score":0.8723233,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02588408349962215,"score_gpt":0.2672076725331679,"score_spread":0.2413235890335458,"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."}}