title: Quantitative structure-property relationship (QSPR) modeling of drug-loaded polymeric micelles via genetic function approximation.
abstract: Self-assembled nano-micelles of amphiphilic polymers represent a novel anticancer drug delivery system. However, their full clinical utilization remains challenging because the quantitative structure-property relationship (QSPR) between the polymer structure and the efficacy of micelles as a drug carrier is poorly understood. Here, we developed a series of QSPR models to account for the drug loading capacity of polymeric micelles using the genetic function approximation (GFA) algorithm. These models were further evaluated by internal and external validation and a Y-randomization test in terms of stability and generalization, yielding an optimization model that is applicable to an expanded materials regime. As confirmed by experimental data, the relationship between microstructure and drug loading capacity can be well-simulated, suggesting that our models are readily applicable to the quantitative evaluation of the drug-loading capacity of polymeric micelles. Our work may offer a pathway to the design of formulation experiments.
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, P. R. China; School of Chemistry and Chemical Engineering, Zhaoqing University, Zhaoqing, P. R. China.
authors.forename: Wensheng
authors.initials: W
authors.lastname: Wu
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, P. R. China.
authors.forename: Canyang
authors.initials: C
authors.lastname: Zhang
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, P. R. China.
authors.forename: Wenjing
authors.initials: W
authors.lastname: Lin
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, P. R. China.
authors.forename: Quan
authors.initials: Q
authors.lastname: Chen
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, P. R. China.
authors.forename: Xindong
authors.initials: X
authors.lastname: Guo
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, P. R. China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Qian
authors.affiliation: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, P. R. China.
authors.forename: Lijuan
authors.initials: L
authors.lastname: Zhang
mesh_terms: D000465:Algorithms; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000627:therapeutic use; D004337:Drug Carriers / Q000737:chemistry*; D008823:Micelles; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D004337:Drug Carriers; D008823:Micelles