Hao Zhu, Ph.D.
R01ES031080, R15ES023148, P30ES005022
NIEHS grantees constructed PubVINAS, a large database of structure, chemical property, and activity information on 705 nanomaterials, covering 11 material types. With extensive data on each material, the publicly available database allows scientists to use the structures of new nanomaterials to predict their critical properties and potential toxicity.
Modern nanotechnology research has generated numerous experimental data for various nanomaterials. However, few nanomaterial databases have enough detail to be suitable for creating the complex mathematical models that predict behavior. The researchers built a database with nanostructure annotation, which is a computer-friendly format for encoding information about the structure of each nanomaterial. PubVINAS draws upon thousands of scientific papers and contains 705 unique nanomaterials, 1,365 physicochemical properties of those materials, and 2,386 data points related to their bioactivity, including whether the nanomaterials can be taken up by cells and lead to cell death. The nanostructures are stored as data files that can be downloaded by researchers worldwide.
Increased production, use, and environmental accumulation of nanomaterials present important concerns about potential health effects of new nanomaterials. According to the authors, the predictive models developed from this database can help researchers design and prioritize development of safer nanomaterials.
Citation: Yan X, Sedykh A, Wang W, Yan B, Zhu H. 2020. Construction of a web-based nanomaterial database by big data curation and modeling friendly nanostructure annotations. Nat Commun 11:2519.