An Online Nanoinformatics Platform Empowering Computational Modeling of Nanomaterials by Nanostructure Annotations and Machine Learning Toolkits

Modern nanotechnology has generated numerous datasets
from in vitro and in vivo studies
on nanomaterials,
with some available on nanoinformatics portals. However, these existing
databases lack the digital data and tools suitable for machine learning
studies. Here, we report a nanoinformatics platform that accurately
annotates nanostructures into machine-readable data files and provides
modeling toolkits. This platform, accessible to the public at https://vinas-toolbox.com/, has annotated nanostructures of 14 material types. The associated
nanodescriptor data and assay test results are appropriate for modeling
purposes. The modeling toolkits enable data standardization, data
visualization, and machine learning model development to predict properties
and bioactivities of new nanomaterials. Moreover, a library of virtual
nanostructures with their predicted properties and bioactivities is
available, directing the synthesis of new nanomaterials. This platform
provides a data-driven computational modeling platform for the nanoscience
community, significantly aiding in the development of safe and effective
nanomaterials.