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ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

July 2021 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, we announce the release of ADMETlab 2.0, a completely redesigned version of the widely used ADMETlab web server for predictions of pharmacokinetics and toxicity properties of chemicals. The supported ADMET-related endpoints are approximately twice the number of the previous version, including 17 physicochemical properties, 13 medicinal chemistry properties, 23 ADME properties, 27 toxicity endpoints, and 8 toxicophore rules (751 substructures). A multi-task graph attention framework was employed to develop robust and accurate models.