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

Fu, Li; Shi, Shaohua; Yi, Jiacai; Wang, Ningning; He, Yuanhang; Wu, Zhenhua; Peng, Jinfu; Deng, Youchao; Wang, Wenxuan; Wu, Chengkun; Lyu, Aiping; Zeng, Xiangxiang; Zhao, Wentao; Hou, Tingjun; Cao, Dongsheng

doi:10.1093/nar/gkae236

articleNucleic Acids ResearchApr 4, 2024GOLD OA

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

LFLi Fu SSShaohua Shi JYJiacai Yi NWNingning Wang YHYuanhang He

Central South University · Hong Kong Baptist University · +4 more institutions

PubMed

Indexed incrossrefdoajpubmed

Abstract

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 new release addresses the limitations of the previous version and offers broader coverage, improved performance, API functionality, and decision support. For supporting data and endpoints, this version includes 119 features, an increase of 31 compared to the previous version. The updated number of entries is 1.5 times larger than the previous version with over 400 000 entries. ADMETlab 3.0 incorporates a multi-task DMPNN architecture…

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Topics & keywords

Topics

Keywords

Robustness (evolution)
Computer science
Data mining
Selection (genetic algorithm)
Drug discovery
Process (computing)
Web application
Task (project management)

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