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Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms
Ye, Zhuyifan; Ouyang, Defang
2021-12-01
Source PublicationJournal of Cheminformatics
ISSN1758-2946
Volume13Issue:1
Abstract

Rapid solvent selection is of great significance in chemistry. However, solubility prediction remains a crucial challenge. This study aimed to develop machine learning models that can accurately predict compound solubility in organic solvents. A dataset containing 5081 experimental temperature and solubility data of compounds in organic solvents was extracted and standardized. Molecular fingerprints were selected to characterize structural features. lightGBM was compared with deep learning and traditional machine learning (PLS, Ridge regression, kNN, DT, ET, RF, SVM) to develop models for predicting solubility in organic solvents at different temperatures. Compared to other models, lightGBM exhibited significantly better overall generalization (logS ± 0.20). For unseen solutes, our model gave a prediction accuracy (logS ± 0.59) close to the expected noise level of experimental solubility data. lightGBM revealed the physicochemical relationship between solubility and structural features. Our method enables rapid solvent screening in chemistry and may be applied to solubility prediction in other solvents.

KeywordDeep Learning Lightgbm Machine Learning Organic Solvents Qspr Solubility Prediction
DOI10.1186/s13321-021-00575-3
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000729235100002
Scopus ID2-s2.0-85121035802
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Cited Times [WOS]:0   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorOuyang, Defang
AffiliationState Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macao
First Author AffilicationInstitute of Chinese Medical Sciences
Corresponding Author AffilicationInstitute of Chinese Medical Sciences
Recommended Citation
GB/T 7714
Ye, Zhuyifan,Ouyang, Defang. Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms[J]. Journal of Cheminformatics,2021,13(1).
APA Ye, Zhuyifan,&Ouyang, Defang.(2021).Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms.Journal of Cheminformatics,13(1).
MLA Ye, Zhuyifan,et al."Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms".Journal of Cheminformatics 13.1(2021).
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