Residential College | false |
Status | 已發表Published |
BESTox: A Convolutional Neural Network Regression Model Based on Binary-Encoded SMILES for Acute Oral Toxicity Prediction of Chemical Compounds | |
Chen, Jiarui; Cheong, Hong Hin; Siu, Shirley Weng In | |
2020 | |
Conference Name | 7th International Conference on Algorithms for Computational Biology (AlCoB) / 8th International Conference on Algorithms for Computational Biology (AlCoB) |
Source Publication | Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) |
Volume | 12099 LNBI |
Pages | 155-166 |
Conference Date | NOV 09-11, 2021 |
Conference Place | Missoula, MT |
Abstract | Compound toxicity prediction is a very challenging and critical task in the drug discovery and design field. Traditionally, cell or animal-based experiments are required to confirm the acute oral toxicity of chemical compounds. However, these methods are often restricted by availability of experimental facilities, long experimentation time, and high cost. In this paper, we propose a novel convolutional neural network regression model, named BESTox, to predict the acute oral toxicity of chemical compounds. This model learns the compositional and chemical properties of compounds from their two-dimensional binary matrices. Each matrix encodes the occurrences of certain atom types, number of bonded hydrogens, atom charge, valence, ring, degree, aromaticity, chirality, and hybridization along the SMILES string of a given compound. In a benchmark experiment using a dataset of 7413 observations (train/test 5931/1482), BESTox achieved a squared correlation coefficient of 0.619, root-mean-squared error (RMSE) of 0.603, and mean absolute error (MAE) of 0.433. Despite of the use of a shallow model architecture and simple molecular descriptors, our method performs comparably against two recently published models. |
Keyword | Acute Oral Toxicity Convolutional Neural Network Drug Design Machine Learning Smiles Toxicity Prediction |
DOI | 10.1007/978-3-030-42266-0_12 |
URL | View the original |
Indexed By | CPCI-S |
Language | 英語English |
WOS Research Area | Biochemistry & Molecular Biology ; Mathematical & Computational Biology |
WOS Subject | Biochemical Research Methods ; Mathematical & Computational Biology |
WOS ID | WOS:000719569000013 |
Scopus ID | 2-s2.0-85083040761 |
Fulltext Access | |
Citation statistics | |
Document Type | Conference paper |
Collection | DEPARTMENT OF COMPUTER AND INFORMATION SCIENCE |
Corresponding Author | Chen, Jiarui |
Affiliation | Department of Computer and Information Science, University of Macau, Taipa, Avenida da Universidade, China |
First Author Affilication | University of Macau |
Corresponding Author Affilication | University of Macau |
Recommended Citation GB/T 7714 | Chen, Jiarui,Cheong, Hong Hin,Siu, Shirley Weng In. BESTox: A Convolutional Neural Network Regression Model Based on Binary-Encoded SMILES for Acute Oral Toxicity Prediction of Chemical Compounds[C], 2020, 155-166. |
APA | Chen, Jiarui., Cheong, Hong Hin., & Siu, Shirley Weng In (2020). BESTox: A Convolutional Neural Network Regression Model Based on Binary-Encoded SMILES for Acute Oral Toxicity Prediction of Chemical Compounds. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 12099 LNBI, 155-166. |
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