admetSAR3.0:一个全面的用于探索、预测和优化化学 ADMET 性质的平台。
admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties.
机构信息
Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
出版信息
Nucleic Acids Res. 2024 Jul 5;52(W1):W432-W438. doi: 10.1093/nar/gkae298.
Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties play a crucial role in drug discovery and chemical safety assessment. Built on the achievements of admetSAR and its successor, admetSAR2.0, this paper introduced the new version of the series, admetSAR3.0, as a comprehensive platform for chemical ADMET assessment, including search, prediction and optimization modules. In the search module, admetSAR3.0 hosted over 370 000 high-quality experimental ADMET data for 104 652 unique compounds, and supplemented chemical structure similarity search function to facilitate read-across. In the prediction module, we introduced comprehensive ADMET endpoints and two new sections for environmental and cosmetic risk assessments, empowering admetSAR3.0 to provide prediction for 119 endpoints, more than double numbers compared to the previous version. Furthermore, the advanced multi-task graph neural network framework offered robust and reliable support for ADMET prediction. In particular, a module named ADMETopt was added to automatically optimize the ADMET properties of query molecules through transformation rules or scaffold hopping. Finally, admetSAR3.0 provides user-friendly interfaces for multiple types of input data, such as SMILES string, chemical structure and batch molecule file, and supports various output types, including digital, chart displays and file downloads. In summary, admetSAR3.0 is anticipated to be a valuable and powerful tool in drug discovery and chemical safety assessment at http://lmmd.ecust.edu.cn/admetsar3/.
吸收、分布、代谢、排泄和毒性(ADMET)性质在药物发现和化学安全评估中起着至关重要的作用。本文在 admetSAR 及其后续版本 admetSAR2.0 的基础上,介绍了该系列的新版本 admetSAR3.0,它是一个用于化学 ADMET 评估的综合平台,包括搜索、预测和优化模块。在搜索模块中,admetSAR3.0 拥有超过 37 万条高质量的 104652 个独特化合物的实验 ADMET 数据,并补充了化学结构相似性搜索功能,以方便数据外推。在预测模块中,我们引入了全面的 ADMET 终点以及用于环境和化妆品风险评估的两个新部分,使 admetSAR3.0 能够对 119 个终点进行预测,比上一版本增加了一倍多。此外,先进的多任务图神经网络框架为 ADMET 预测提供了强大可靠的支持。特别是,添加了一个名为 ADMETopt 的模块,通过转换规则或骨架跳跃自动优化查询分子的 ADMET 性质。最后,admetSAR3.0 为多种类型的输入数据提供了用户友好的界面,如 SMILES 字符串、化学结构和批量分子文件,并支持各种输出类型,包括数字、图表显示和文件下载。总之,admetSAR3.0 有望成为药物发现和化学安全评估的宝贵而强大的工具,网址为 http://lmmd.ecust.edu.cn/admetsar3/。