#property prediction

Content tagged with "property prediction"

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021-07-01 Guoli Xiong, Zhenxing Wu, Jiacai Yi, Li Fu, Zhijiang Yang, Changyu Hsieh, Mingzhu Yin, Xiangxiang Zeng, Chengkun Wu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao Nucleic Acids Research
ADMET Property Prediction Drug Discovery

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that ADMET should be evaluated as early as possible. Here,…

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MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction
2021-01-01 Xiaochen Zhang, Chengkun Wu, Zhijiang Yang, Zhenhua Wu, Jiacai Yi, Chang-Yu Hsieh, Tingjun Hou, Dongsheng Cao Briefings in Bioinformatics
Molecular Representation Learning BERT Property Prediction

MG-BERT introduces a BERT-style framework for unsupervised atomic representation learning from molecular structures. The learned representations improve downstream molecular property prediction and demonstrate the value…

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