國家衛生研究院 NHRI:Item 3990099045/14575

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Please use this identifier to cite or link to this item: http://ir.nhri.org.tw/handle/3990099045/14575

Title:	Computational prediction of Calu-3-based in vitro pulmonary permeability of chemicals
Authors:	Lin, HL;Chiu, YW;Wang, CC;Tung, CW
Contributors:	Institute of Biotechnology and Pharmaceutical Research
Abstract:	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.
Date:	2022-11
Relation:	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
Appears in Collections:	[Chun-Wei Tung] Periodical Articles

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