Embedding of FDA Approved Drugs in Chemical Space Using Cascade Autoencoder with Metric Learning
2022 IEEE International Conference on Big Data and Smart Computing (BigComp)(2022)
摘要
Deep learning methods have been successfully used to predict characteristics of small molecules such as physicochemical properties and biological properties. Prediction is typically done by embedding compounds into a low-dimensional chemical space. The goal of our study is to create embedding space that can be used to distinguish approved and withdrawn drugs using compound information only. U.S. F...
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关键词
FDA Approved drug,Cascade Autoencoder,Chemical space embedding
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