Статья

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

Guo‐Li XiongXiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, ChinaZhenhua WuHangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, ChinaJiacai YiCollege of Computer, National University of Defense Technology, Changsha 410073, Hunan, ChinaLi FuXiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, ChinaZhijiang YangXiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, ChinaChang‐Yu HsiehTencent Quantum Laboratory, Tencent, Shenzhen 518057, Guangdong, ChinaMingzhu YinDepartment of Dermatology, Hunan Engineering Research Center of Skin Health and Disease, Hunan Key Laboratory of Skin Cancer and Psoriasis, Xiangya Hospital, Central South University, Changsha 410008, Hunan, ChinaXiangxiang ZengDeparment of Computer Science, Hunan University, Changsha 410082, Hunan, ChinaChengkun WuCollege of Computer, National University of Defense Technology, Changsha 410073, Hunan, ChinaAiping LüInstitute for Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR, ChinaXiang ChenDepartment of Dermatology, Hunan Engineering Research Center of Skin Health and Disease, Hunan Key Laboratory of Skin Cancer and Psoriasis, Xiangya Hospital, Central South University, Changsha 410008, Hunan, ChinaTingjun HouHangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, ChinaDongsheng CaoInstitute for Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR, China

2021en

ABI

Аннотация

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that absorption, distribution, metabolism, excretion and toxicity (ADMET) should be evaluated as early as possible. In silico ADMET evaluation models have been developed as an additional tool to assist medicinal chemists in the design and optimization of leads. Here, we announced the release of ADMETlab 2.0, a completely redesigned version of the widely used AMDETlab web server for the predictions of pharmacokinetics and toxicity properties of chemicals, of which the supported ADMET-related endpoints are approximately twice the number of the endpoints in 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 the robust and accurate models in ADMETlab 2.0. The batch computation module was provided in response to numerous requests from users, and the representation of the results was further optimized. The ADMETlab 2.0 server is freely available, without registration, at https://admetmesh.scbdd.com/.

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Идентификаторы

DOI: 10.1093/nar/gkab255

Цитирования и источники

Цитирований: 4Использованных источников: 0

Показатели — AkademScholar