What computational methods can we use to predict properties of substances? In the previous blog entry, we talked about chemoinformatics within the so-called alternative methods. However, what computational methods can we use to predict a toxicological or physicochemical property of a substance, according to current regulations? How do we decide which one to use? In this post we bring you the answer. There are four methods commonly accepted by the norms such as REACH, regulating the production and import of chemicals in Europe. These four methods are: These computational methods are based on the calculation of molecular descriptors, which can be defined as numeric values quantifying properties calculated from the […]