ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties.
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties.
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DOI：
10.1093/nar/gkab255
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发表时间：
2021-07-02
影响因子：
14.9
通讯作者：
Cao D
中科院分区：
文献类型：
--
作者：
Xiong G;Wu Z;Yi J;Fu L;Yang Z;Hsieh C;Yin M;Zeng X;Wu C;Lu A;Chen X;Hou T;Cao D
由于候选化合物的不良药代动力学和毒性是药物开发失败的主要原因，因此人们普遍认为应尽早评估吸收、分布、代谢、排泄和毒性（ADMET）。计算机模拟ADMET评价模型已被开发为辅助药物化学家设计和优化电极导线的额外工具。在此，我们宣布发布ADMETlab 2.0，这是广泛使用的AMDETlab网络服务器的完全重新设计版本，用于预测化学品的药代动力学和毒性特性，其中支持的ADMET相关终点数量约为上一版本的两倍，包括17个理化性质，13个药物化学性质，23个ADME性质，27个毒性终点和8个毒基规则（751个亚结构）。在ADMETlab 2.0中，采用多任务图注意框架来开发鲁棒且准确的模型。批量计算模块是为了响应用户的大量请求而提供的，并且结果的表示方式得到了进一步优化。ADMETlab 2.0服务器可在https://admetmesh.scbdd.com/免费获得，无需注册。ADMETlab 2.0帮助药物化学家设计和优化先导化合物。
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/. ADMETlab 2.0 assists medicinal chemists in the design and optimization of lead compounds.