Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, China.
Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Nucleic Acids Res. 2021 Jul 2;49(W1):W5-W14. doi: 10.1093/nar/gkab255.
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/.
由于候选化合物不良的药代动力学和毒性是药物开发失败的主要原因，因此人们广泛认为吸收、分布、代谢、排泄和毒性（ADMET）应尽早进行评估。基于计算机的 ADMET 评估模型已被开发为一种辅助药物化学家进行先导化合物设计和优化的额外工具。在这里，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，用于预测化学物质的药代动力学和毒性性质，其中支持的 ADMET 相关终点数量大约是上一版本的两倍，包括 17 种物理化学性质、13 种药物化学性质、23 种 ADME 性质、27 个毒性终点和 8 个毒代动力学规则（751 个子结构）。ADMETlab 2.0 中采用了多任务图注意框架来开发稳健和准确的模型。为了响应用户的众多请求，提供了批处理计算模块，并且进一步优化了结果的表示。ADMETlab 2.0 服务器可在无需注册的情况下免费使用，网址为 https://admetmesh.scbdd.com/。
