國家衛生研究院 NHRI:Item 3990099045/14575
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    题名: Computational prediction of Calu-3-based in vitro pulmonary permeability of chemicals
    作者: Lin, HL;Chiu, YW;Wang, CC;Tung, CW
    贡献者: Institute of Biotechnology and Pharmaceutical Research
    摘要: Pulmonary is a potential route for drug delivery and exposure to toxic chemicals. The human bronchial epithelial cell line Calu-3 is generally considered to be a useful in vitro model of pulmonary permeability by calculating the apparent permeability coefficient (Papp) values. Since in vitro experiments are time-consuming and labor-intensive, computational models for pulmonary permeability are desirable for accelerating drug design and toxic chemical assessment. This study presents the first attempt for developing quantitative structure-activity relationship (QSAR) models for addressing this goal. A total of 57 chemicals with Papp values based on Calu-3 experiments was first curated from literature for model development and testing. Subsequently, eleven de-scriptors were identified by a sequential forward feature selection algorithm to maximize the cross-validation performance of a voting regression model integrating linear regression and nonlinear random forest algo-rithms. With applicability domain adjustment, the developed model achieved high performance with correlation coefficient values of 0.935 and 0.824 for cross-validation and independent test, respectively. The preliminary results showed that computational models could be helpful for predicting Calu-3-based in vitro pulmonary permeability of chemicals. Future works include the collection of more data for further validating and improving the model.
    日期: 2022-11
    關聯: Regulatory Toxicology and Pharmacology. 2022 Nov;135:Article number 105265.
    Link to: http://dx.doi.org/10.1016/j.yrtph.2022.105265
    JIF/Ranking 2023: http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=NHRI&SrcApp=NHRI_IR&KeyISSN=0273-2300&DestApp=IC2JCR
    Cited Times(WOS): https://www.webofscience.com/wos/woscc/full-record/WOS:000868288300002
    Cited Times(Scopus): https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85139307857
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