Dataset Information

Hepatotoxicity Modeling Using Counter-Propagation Artificial Neural Networks: Handling an Imbalanced Classification Problem.

ABSTRACT: Drug-induced liver injury is a major concern in the drug development process. Expensive and time-consuming in vitro and in vivo studies do not reflect the complexity of the phenomenon. Complementary to wet lab methods are in silico approaches, which present a cost-efficient method for toxicity prediction. The aim of our study was to explore the capabilities of counter-propagation artificial neural networks (CPANNs) for the classification of an imbalanced dataset related to idiosyncratic drug-induced liver injury and to develop a model for prediction of the hepatotoxic potential of drugs. Genetic algorithm optimization of CPANN models was used to build models for the classification of drugs into hepatotoxic and non-hepatotoxic class using molecular descriptors. For the classification of an imbalanced dataset, we modified the classical CPANN training algorithm by integrating random subsampling into the training procedure of CPANN to improve the classification ability of CPANN. According to the number of models accepted by internal validation and according to the prediction statistics on the external set, we concluded that using an imbalanced set with balanced subsampling in each learning epoch is a better approach compared to using a fixed balanced set in the case of the counter-propagation artificial neural network learning methodology.

SUBMITTER: Bajzelj B

PROVIDER: S-EPMC7037161 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

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Publications

Hepatotoxicity Modeling Using Counter-Propagation Artificial Neural Networks: Handling an Imbalanced Classification Problem.

Bajželj Benjamin B Drgan Viktor V

Molecules (Basel, Switzerland) 20200123 3

Drug-induced liver injury is a major concern in the drug development process. Expensive and time-consuming in vitro and in vivo studies do not reflect the complexity of the phenomenon. Complementary to wet lab methods are in silico approaches, which present a cost-efficient method for toxicity prediction. The aim of our study was to explore the capabilities of counter-propagation artificial neural networks (CPANNs) for the classification of an imbalanced dataset related to i ...[more]

PMID: 31979300

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Project description:MotivationSubcellular localization of human proteins is essential to comprehend their functions and roles in physiological processes, which in turn helps in diagnostic and prognostic studies of pathological conditions and impacts clinical decision-making. Since proteins reside at multiple locations at the same time and few subcellular locations host far more proteins than other locations, the computational task for their subcellular localization is to train a multilabel classifier while handling data imbalance. In imbalanced data, minority classes are underrepresented, thus leading to a heavy bias towards the majority classes and the degradation of predictive capability for the minority classes. Furthermore, data imbalance in multilabel settings is an even more complex problem due to the coexistence of majority and minority classes.ResultsOur studies reveal that based on the extent of concurrence of majority and minority classes, oversampling of minority samples through appropriate data augmentation techniques holds promising scope for boosting the classification performance for the minority classes. We measured the magnitude of data imbalance per class and the concurrence of majority and minority classes in the dataset. Based on the obtained values, we identified minority and medium classes, and a new oversampling method is proposed that includes non-linear mixup, geometric and colour transformations for data augmentation and a sampling approach to prepare minibatches. Performance evaluation on the Human Protein Atlas Kaggle challenge dataset shows that the proposed method is capable of achieving better predictions for minority classes than existing methods.Availability and implementationData used in this study are available at https://www.kaggle.com/competitions/human-protein-atlas-image-classification/data. Source code is available at https://github.com/priyarana/Protein-subcellular-localisation-method.Supplementary informationSupplementary data are available at Bioinformatics online.

Dataset Information

Hepatotoxicity Modeling Using Counter-Propagation Artificial Neural Networks: Handling an Imbalanced Classification Problem.

Publications

Hepatotoxicity Modeling Using Counter-Propagation Artificial Neural Networks: Handling an Imbalanced Classification Problem.

Similar Datasets

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