1Center for Translational Medicine, Shanghai Jiao Tong University Affiliated Sixth People's Hospital, Shanghai 200233, China2School of Biomedical Engineering and Med-X Research Institute, Shanghai Jiao Tong University, Shanghai 200030, China3University of Hawaii Cancer Center, Honolulu 96813, USA4State Key Laboratory of Core Technology in Innovative Chinese Medicine, Pharmacology and Toxicology Research Centre, Tasly Academy, Tasly Holding Group Co., Ltd, Tianjin 300410, China
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Summary:Pharmacokinetics (PK) is a long-standing bottleneck for botanical drug and traditional medicine research. By using an integrated phytochemical and metabolomics approach coupled with multivariate statistical analysis, we propose a new strategy, Poly-PK, to simultaneously monitor the performance of drug constituents and endogenous metabolites, taking into account both the diversity of the drug's chemical composition and its complex effects on the mammalian metabolic pathways. Poly-PK is independent of specific measurement platforms and has been successfully applied in the PK studies of Puerh tea, a traditional Chinese medicine Huangqi decoction and many other multi-component drugs. Here, we introduce an R package, polyPK, the first and only automation of the data analysis pipeline of Poly-PK strategy. polyPK provides 10 functions for data pre-processing, differential compound identification and grouping, traditional PK parameters calculation, multivariate statistical analysis, correlations, cluster analyses and resulting visualization. It may serve a wide range of users, including pharmacologists, biologists and doctors, in understanding the metabolic fate of multi-component drugs.Availability and implementation:polyPK package is freely available from the R archive CRAN (https://CRAN.R-project.org/package=polyPK).Contact:firstname.lastname@example.org or email@example.comSupplementary information:Supplementary data are available at Bioinformatics online.