UM  > Faculty of Health Sciences
Residential Collegefalse
Status即將出版Forthcoming
FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction
Wu, Zheng1; Wang, Nannan1; Ye, Zhuyifan2; Xu, Huanle3; Chan, Ging1,4; Ouyang, Defang1,4
2024-12-08
Source PublicationMolecular Pharmaceutics
ISSN1543-8384
Abstract

The Biopharmaceutics Classification System (BCS) has facilitated biowaivers and played a significant role in enhancing drug regulation and development efficiency. However, the productivity of measuring the key discriminative properties of BCS, solubility and permeability, still requires improvement, limiting high-throughput applications of BCS, which is essential for evaluating drug candidate developability and guiding formulation decisions in the early stages of drug development. In recent years, advancements in machine learning (ML) and molecular characterization have revealed the potential of quantitative structure-performance relationships (QSPR) for rapid and accurate in silico BCS classification. The present study aims to develop a web platform for high-throughput BCS classification based on high-performance ML models. Initially, four data sets of BCS-related molecular properties: log S, log P, log D, and log P were curated. Subsequently, 6 ML algorithms or deep learning frameworks were employed to construct models, with diverse molecular representations ranging from one-dimensional molecular fingerprints, descriptors, and molecular graphs to three-dimensional molecular spatial coordinates. By comparing different combinations of molecular representations and learning algorithms, LightGBM exhibited excellent performance in solubility prediction, with an R of 0.84; AttentiveFP outperformed others in permeability prediction, with R values of 0.96 and 0.76 for log P and log D, respectively; and XGBoost was the most accurate for log P prediction, with an R of 0.71. When externally validated on a marketed drug BCS category data set, the best-performing models achieved classification accuracies of over 77 and 73% for solubility and permeability, respectively. Finally, the well-trained models were embedded into the first ML-based BCS class prediction web platform (x f), enabling pharmaceutical scientists to quickly determine the BCS category of candidate drugs, which will aid in the high-throughput BCS assessment for candidate drugs during the preformulation stage, thereby promoting reduced risk and enhanced efficiency in drug development and regulation.

KeywordBcs Prediction Machine Learning Artificial Intelligence Platform Preformulation Solubility Permeability
DOI10.1021/acs.molpharmaceut.4c00946
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaResearch & Experimental Medicine ; Pharmacology & Pharmacy
WOS SubjectMedicine, Research & Experimental ; Pharmacology & Pharmacy
WOS IDWOS:001372911300001
PublisherAMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036
Scopus ID2-s2.0-85211457811
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionFaculty of Health Sciences
Faculty of Science and Technology
Institute of Chinese Medical Sciences
THE STATE KEY LABORATORY OF QUALITY RESEARCH IN CHINESE MEDICINE (UNIVERSITY OF MACAU)
DEPARTMENT OF PUBLIC HEALTH AND MEDICINAL ADMINISTRATION
Corresponding AuthorOuyang, Defang
Affiliation1.Institute of Chinese Medical Sciences (ICMS), State Key Laboratory of Quality Research in Chinese Medicine, University of Macau, 999078, Macao
2.Faculty of Applied Sciences, Macao Polytechnic University, 999078, Macao
3.Faculty of Science and Technology, University of Macau, 999078, Macao
4.Department of Public Health and Medicinal Administration, Faculty of Health Sciences (FHS), University of Macau, 999078, Macao
First Author AffilicationInstitute of Chinese Medical Sciences
Corresponding Author AffilicationInstitute of Chinese Medical Sciences;  Faculty of Health Sciences
Recommended Citation
GB/T 7714
Wu, Zheng,Wang, Nannan,Ye, Zhuyifan,et al. FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction[J]. Molecular Pharmaceutics, 2024.
APA Wu, Zheng., Wang, Nannan., Ye, Zhuyifan., Xu, Huanle., Chan, Ging., & Ouyang, Defang (2024). FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction. Molecular Pharmaceutics.
MLA Wu, Zheng,et al."FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction".Molecular Pharmaceutics (2024).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wu, Zheng]'s Articles
[Wang, Nannan]'s Articles
[Ye, Zhuyifan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wu, Zheng]'s Articles
[Wang, Nannan]'s Articles
[Ye, Zhuyifan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wu, Zheng]'s Articles
[Wang, Nannan]'s Articles
[Ye, Zhuyifan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.