标题：Construction of a web-based nanomaterial database by big data curation and modeling friendly nanostructure annotations
作者：Yan, Xiliang; Sedykh, Alexander; Wang, Wenyi; Yan, Bing; Zhu, Hao
作者机构：[Yan, Xiliang; Yan, Bing] Guangzhou Univ, Inst Environm Res Greater Bay, Key Lab Water Qual & Conservat Pearl River Delta, Minist Educ, Guangzhou 5100 更多
通讯作者地址：Yan, B (corresponding author), Guangzhou Univ, Inst Environm Res Greater Bay, Key Lab Water Qual & Conservat Pearl River Delta, Minist Educ, Guangzhou 更多
摘要：Modern nanotechnology research has generated numerous experimental data for various nanomaterials. However, the few nanomaterial databases available are not suitable for modeling studies due to the way they are curated. Here, we report the construction of a large nanomaterial database containing annotated nanostructures suited for modeling research. The database, which is publicly available through http://www.pubvinas.com/, contains 705 unique nanomaterials covering 11 material types. Each nanomaterial has up to six physicochemical properties and/or bioactivities, resulting in more than ten endpoints in the database. All the nanostructures are annotated and transformed into protein data bank files, which are downloadable by researchers worldwide. Furthermore, the nanostructure annotation procedure generates 2142 nanodescriptors for all nanomaterials for machine learning purposes, which are also available through the portal. This database provides a public resource for data-driven nanoinformatics modeling research aimed at rational nanomaterial design and other areas of modern computational nanotechnology. The low curation of existing nanomaterials's databases is limiting their application in modeling studies. Here the authors report a publicly available nanomaterial database that contains annotated nanostructures of diverse nanomaterials immediately available for modeling research studies.