RRegrs is a collection of R regression tools based on the caret package. It is used to find the best regression models for any numerical dataset. The initial use of the script is aimed at finding QSAR models for chemoinformatics / nanotoxicology for eNanoMapper European project.
The universality of the new methodology is demonstrated using five standard data sets from different scientific fields. Its efficiency in cheminformatics and QSAR modelling is shown with three use cases: proteomics data for surface-modified gold nanoparticles, nano-metal oxides descriptor data, and molecular descriptors for acute aquatic toxicity data.
Nanomaterials are small and the small size and corresponding large surface area of nanomaterials confers specific properties, making these materials desirable for various applications, not least in medicine. However, it is pertinent to ask whether size is the only property that matters for the desirable or detrimental effects of nanomaterials?