Diverse nanostructures of our in-house database


Nanoscience and technology have made a big impact on modern medicine, energy and other areas. However, experimental testing of nanomaterials for important physic-chemical properties, bioactivities and nanotoxicities is costly and time consuming. Informatics related studies are promising to answer this challenge by virtually designing new biocompatible nanomaterials. In Zhu lab, we want to create novel nanoinformatics tools for data curation, model developments and data/model sharing purposes. Novel nano-bio interaction models, including complex nanotoxicity models, were developed using modern machine learning approaches. This project will lead to the design of novel biocompatible nanomaterials with low toxicity and desired bioactivities.

Digital nano

Based on the annotated nanostructure, novel geometrical nanodescriptors were developed by employing Delaunay tessellation and atomic properties. The nanodescriptors digitalized nanomaterials by quantifying nanostructures. The nanodescriptors can be used to develop quantitative nanostructure activity relationship models. 

ViNAS toolbox

ViNAS-Toolbox (Virtual Nanomaterial Simulation) is an open-source web portal aimed at collecting and annotating nanomaterials with virtual structure information and tested assay response information. ViNAS toolbox is broken into two complementary, overlapping databases. The ViNAS database contains 725 diverse nanomaterials and their metadata, such as classifications, shapes, and surface chemistry information. Additionally, simulated virtual nanostructures are available for download in as Protein DataBank (PDB) files. The second database ViNAS-Assay contains experimental data for the properties/activities/toxicities of these 725 nanomaterials.