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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 Name7th International Conference on Algorithms for Computational Biology (AlCoB) / 8th International Conference on Algorithms for Computational Biology (AlCoB)
Source PublicationLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume12099 LNBI
Pages155-166
Conference DateNOV 09-11, 2021
Conference PlaceMissoula, 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.

KeywordAcute Oral Toxicity Convolutional Neural Network Drug Design Machine Learning Smiles Toxicity Prediction
DOI10.1007/978-3-030-42266-0_12
URLView the original
Indexed ByCPCI-S
Language英語English
WOS Research AreaBiochemistry & Molecular Biology ; Mathematical & Computational Biology
WOS SubjectBiochemical Research Methods ; Mathematical & Computational Biology
WOS IDWOS:000719569000013
Scopus ID2-s2.0-85083040761
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Document TypeConference paper
CollectionDEPARTMENT OF COMPUTER AND INFORMATION SCIENCE
Corresponding AuthorChen, Jiarui
AffiliationDepartment of Computer and Information Science, University of Macau, Taipa, Avenida da Universidade, China
First Author AffilicationUniversity of Macau
Corresponding Author AffilicationUniversity 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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