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ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support

July 2024 Li Fu, Shaohua Shi, Jiacai Yi, Ningning Wang, Yuanhang He, Zhenxing Wu, Jinfu Peng, Youchao Deng, Wenxuan Wang, Chengkun Wu, Aiping Lyu, Xiangxiang Zeng, Wentao Zhao, Tingjun Hou, Dongsheng Cao Nucleic Acids Research
ADMET Drug Discovery Decision Support API

ADMETlab 3.0 is the second updated version of the web server that provides a comprehensive and efficient platform for evaluating ADMET-related parameters as well as physicochemical properties and medicinal chemistry characteristics involved in the drug discovery process. This release includes 119 features (an increase of 31 over the previous version) and over 400,000 data entries. ADMETlab 3.0 incorporates a multi-task DMPNN architecture coupled with molecular descriptors, achieving superior accuracy and robustness. An API has been introduced for programmatic access, and uncertainty estimates are provided to aid confident compound selection.