{"id":"W3016945236","doi":"10.1101/2020.04.14.039800","title":"Leveraging Fungal Calcineurin-Inhibitor Structures, Biophysics and Dynamics to Design Selective and Non-Immunosuppressive FK506 Analogs","year":2020,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"Signaling Pathways in Disease","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute of Allergy and Infectious Diseases; Natural Sciences and Engineering Research Council of Canada; Office of Science; National Institutes of Health; Argonne National Laboratory; Basic Energy Sciences; Amplyx; U.S. Department of Energy","keywords":"Calcineurin; FKBP; Antifungal drug; Biology; Antifungal; Microbiology; Biochemistry; Transplantation; Medicine","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001329556,0.0003522515,0.0002780712,0.00009391885,0.000198315,0.0003706155,0.0003066691,0.0002116756,0.0007568056],"category_scores_gemma":[0.0002255995,0.0001400449,0.0001819326,0.0001073308,0.0001887242,0.0003499602,0.0001972847,0.0005935549,0.0001782164],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005573571,"about_ca_system_score_gemma":0.0003702966,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002375695,"about_ca_topic_score_gemma":0.003149501,"domain_scores_codex":[0.9999527,0.000005664841,0.000003641715,0.000012065,0.00001660837,0.000009292265],"domain_scores_gemma":[0.9999338,0.00001684176,0.00001782116,0.000007385599,0.00001220294,0.00001188855],"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":[0.000303138,0.0002648653,0.003358805,0.0003232431,0.00009005448,0.0002598152,0.00009780255,0.1953909,0.7733301,0.006974957,0.0009308247,0.01867547],"study_design_scores_gemma":[0.0001408099,0.000581669,0.002347822,0.0000386282,0.00007971415,0.0002118937,0.00009213043,0.5767389,0.4079856,0.002326233,0.009399496,0.00005718076],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9614751,0.002297658,0.03176663,0.0003357551,0.00004085614,0.00004923451,0.0002476466,0.0002476485,0.003539431],"genre_scores_gemma":[0.9798623,0.001257239,0.01801926,0.0000581073,0.000005807492,0.00003388878,0.0002883523,0.0000371579,0.0004378548],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002375695,"threshold_uncertainty_score":0.004723787,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01161140532716748,"score_gpt":0.2185044539849325,"score_spread":0.206893048657765,"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."}}