admetSAR3.0:一个全面的平台,用于探索,预测和优化化学ADMET属性
Yaxin Gu1, Zhuohang Yu1, Yimeng Wang1
1Shanghai 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.
Nucleic acids research
|April 22, 2024
概括
admetSAR3.0是一个评估化学物质吸收,分布,新陈代谢,分泌和毒性 (ADMET) 属性的新平台. 它为药物发现和化学安全提供了增强的预测能力,包括环境和化品风险评估.
科学领域:
- 计算化学是一种计算化学.
- 药物发现 药物发现
- 化学安全评估 化学安全评估
背景情况:
- 吸收,分布,新陈代谢,分泌和毒性 (ADMET) 属性对于药物发现和化学安全至关重要.
- 之前的版本,admetSAR和admetSAR2.0,为化学ADMET评估奠定了基础.
- 对于ADMET评估的全面和先进工具的持续需求.
研究的目的:
- 引入admetSAR3.0,一个用于化学ADMET评估的综合平台.
- 扩大ADMET预测的范围,包括环境和化品风险评估.
- 为了提高预测准确度,并为ADMET属性提供优化功能.
主要方法:
- 开发一个全面的平台,集成搜索,预测和优化模块.
- 包括超过37万个实验ADMET数据点,用于104,652种独特的化合物.
- 实现一个先进的多任务图形神经网络框架用于预测.
- 添加了一个ADMETopt模块,用于使用转换规则或脚手架跳跃的自动化属性优化.
主要成果:
- admetSAR3.0提供了119个ADMET终点的预测,是之前版本的两倍多.
- 该平台支持化学结构相似性搜索以进行交叉阅读.
- 用户友好的界面可以容纳各种输入数据类型 (SMILES,结构,批次文件) 和输出格式 (数字,图表,下载).
结论:
- admetSAR3.0是药物发现和化学安全评估的宝贵和强大的工具.
- 该平台的扩展功能和先进的预测框架提供了显著的优势.
- admetSAR3.0可以在线访问http://lmmd.ecust.edu.cn/admetsar3/以获得更广泛的科学用途.
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