Virtual Nanomaterial Simulation Professional (ViNAS-Pro) is a data-driven nanoinformatics platform. It comprises six core components that enable data profiling, data preprocessing and visualization, machine learning (ML) modeling, virtual nanomaterials (NMs) prediction, as well as nanostructure and nanodescriptor calculation.
1. ViNAS-Pro maintains two machine readable databases: the Structure database and the Assay database. The Structure database provides structural information for 13 types of NMs, while the Assay database offers data on the experimentally assessed properties and biological activities of these NMs across 25 different assays.
2. The Descriptor toolkit provides users with modules for data visualization and preprocessing, ensuring the structure diversity of the training data in the ML modeling procedure.
3. The Model toolkit includes two modules: NanoPredictor and AutoNanoML. The NanoPredictor module maintains pre-developed ML models, enabling users to predict specific endpoints for new NMs. The AutoNanoML module provides an interface that allows users to develop their own ML models for various prediction purposes.
4. The Library component provides data analysis, structure data, and endpoint predictions for virtual NMs.
5. ViNAS-Pro provides services for data deposit, nanostructure construction, and nanodescriptor calculation through the Service component.