Toward in silico approaches for investigating the activity of nanoparticles in therapeutic development

The distinctive characteristics of nanoparticles (NPs), resulting from properties that arise at the nanoscale, are stimulating the use of these particles in the biomedical sector for diagnostic and therapeutic purposes. However, these same characteristics of NPs also underlie widespread concerns regarding potential toxic effects. Given the large number of NPs that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This feature review provides an overview of some of the main in silico methods that are already used in the assessment of chemicals. The current status of these methods, in terms of availability and applicability to NPs, and recommendations for further research, are highlighted.