Descriptors and quantitative structure property/activity relationships (QSARs, QSPRs) are powerful approaches widely used in drug discovery to predict physical, chemical and biological properties of chemical compounds. Surprisingly however, these strategies have not yet reached the nanotechnology arena even though nanotechnology is used in ‘000’s of products in the market and it’s use increases. Without attempting to be comprehensive, the inventory of publicly available products currently using nanomaterials includes electronics, batteries, automotive products, paints and coatings, clothing, cosmetics, sunscreens, construction materials as well as medical products. Looking at this list you may wonder about the reason behind not having proper descriptors developed for nanomaterials. In accordance with the well-known QSAR paradigm, if these molecular parameters were either experimentally or theoretically calculated for a group of structures, then using well-defined mathematical models would enable materials scientists to forecast experimentally not yet available phys-chem or biological properties for compounds belonging to that group. This is based on a simple empirical hypothesis used in QSAR, namely that similar compounds act similarly.
Posts tegged as 'nanomaterials'
When I was browsing through Chemical & Engineering News recently an article about how the Food & Drug Administration (FDA) struggles to come up with appropriate processes to review new nanotechnology-based drug applications caught my attention, and had me thinking about how/if cheminformatics can be called to help here. According to this discussion “Mapping Nanotech Drug’s Landscape” (requires subscription to read) the FDA sees the main cause of the problem as having inconsistent characterization data from drug manufacturers or even having no data available at all.
Nanotechnology itself has already passed the state of being only a buzzword, and by now has invaded many technological areas providing great benefits for society. Although it is a difficult, possibly overwhelming task to get a track on each commercially used “nano” product, it is believed that there are already 1000’s distributed worldwide, mainly in areas of the electronic, cosmetic, automotive and medical industry and, without doubt, more are yet to come. Read the more »