ADMETSAR 2.0：用于预测和优化化学 ADMET 性质的网络服务。
admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties.
机构信息
Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai, China.
出版信息
Bioinformatics. 2019 Mar 15;35(6):1067-1069. doi: 10.1093/bioinformatics/bty707.
SUMMARY
admetSAR was developed as a comprehensive source and free tool for the prediction of chemical ADMET properties. Since its first release in 2012 containing 27 predictive models, admetSAR has been widely used in chemical and pharmaceutical fields. This update, admetSAR 2.0, focuses on extension and optimization of existing models with significant quantity and quality improvement on training data. Now 47 models are available for either drug discovery or environmental risk assessment. In addition, we added a new module named ADMETopt for lead optimization based on predicted ADMET properties.
AVAILABILITY AND IMPLEMENTATION
Free available on the web at http://lmmd.ecust.edu.cn/admetsar2/.
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
摘要
admetSAR 是一个综合性的免费工具，用于预测化学物质的 ADMET 性质。自 2012 年首次发布以来，它包含 27 种预测模型，已被广泛应用于化学和制药领域。这个更新版本，admetSAR 2.0，专注于扩展和优化现有的模型，并在训练数据上进行了显著的数量和质量的改进。现在有 47 个模型可供药物发现或环境风险评估使用。此外，我们还添加了一个名为 ADMETopt 的新模块，用于基于预测的 ADMET 性质进行先导化合物优化。
可用性和实现
可在网页上免费获取，网址为 http://lmmd.ecust.edu.cn/admetsar2/。
补充信息
补充数据可在 Bioinformatics 在线获取。
Zotero 插件