#admet

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

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…

Jiacai Yi, Shaohua Shi, Li Fu, Ziyi Yang, Pengfei Nie, Aiping Lu, Chengkun Wu, Yafeng Deng, Changyu Hsieh, Xiangxiang Zeng, Tingjun Hou, Dongsheng Cao

Lead optimization is a crucial step in drug discovery, aiming to design potential drug candidates from biologically active hits. During lead optimization, active hits undergo modifications to achieve a balance between…

Jiacai Yi, Ziyi Yang, Wentao Zhao, Zhijiang Yang, Xiaochen Zhang, Chengkun Wu, Aiping Lu, Dongsheng Cao

Drug discovery and development constitute a laborious and costly undertaking. The success of a drug hinges not only on good efficacy but also on acceptable ADMET properties. ChemMORT is an automatic ADMET optimization…

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

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,…

An integrated online platform for accurate and comprehensive ADMET property prediction. - Established an earlier large-scale online ADMET prediction platform. - Supported broad property prediction for medicinal…

A comprehensive online ADMET prediction platform with API access and decision support for drug discovery. - Covers 119 endpoints and more than 400,000 entries according to the CV. - Built on a multitask DMPNN framework…

A web-based tool for substructure modification to improve ADMET properties of lead compounds. - Integrates 41,779 experimentally verified and 146,450 predicted chemical transformation rules. - Covers 32 ADMET properties…